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Chemical ID: 6830988

COc1cc(nc(n1)OC)[N-]S(=O)(=O)c2ccc(cc2)Nc3nc(cs3)c4c[nH]c5c4cccc5

Chemical ID:

6830988

Name [?]:

(2,6-dimethoxypyrimidin-4-yl)-[4-[4-(1H-indol-3-yl)thiazol-2-yl]aminophenyl]sulfonyl-azanide

SMILES [?]:

COc1cc(nc(n1)OC)[N-]S(=O)(=O)c2ccc(cc2)Nc3nc(cs3)c4c[nH]c5c4cccc5

InChi [?]:

InChI=1/C23H19N6O4S2/c1-32-21-11-20(27-22(28-21)33-2)29-35(30,31)15-9-7-14(8-10-15)25-23-26-19(13-34-23)17-12-24-18-6-4-3-5-16(17)18/h3-13,24H,1-2H3,(H-,25,26,27,28,29)/q-1

InChi Info:

AuxInfo=1/2/N:1,10,33,34,32,35,17,19,16,20,4,28,25,18,15,31,27,30,24,5,3,7,22,29,21,23,6,8,11,13,14,2,9,26,12/E:(7,8)(9,10)(30,31)/CRV:29-1,35.6/rA:35nCOCCCNCNOCN-SOOCCCCCCNCNCCSCCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;d12;d12;s12;s15;d16;s17;d18;d15s19;s18;s21;d22;s23;d24;s22s25;s24;d27;s28;s29;s27s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₆O₄S_2-
All Atoms:	54
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	-19.4187
Area:	728.7
Solvation:	-37.6362
Coulombic:	-32.4323

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	507.567
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.4
LogP (Chemaxon):	4.19

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value