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Chemical ID: 6855796

Cc1c(sc(n1)NC(=O)Cn2cnc3c(c2=O)c4c(s3)CCCC4)C(=O)OCC(C)C

Chemical ID:

6855796

Name [?]:

None

SMILES [?]:

Cc1c(sc(n1)NC(=O)Cn2cnc3c(c2=O)c4c(s3)CCCC4)C(=O)OCC(C)C

InChi [?]:

InChI=1/C21H24N4O4S2/c1-11(2)9-29-20(28)17-12(3)23-21(31-17)24-15(26)8-25-10-22-18-16(19(25)27)13-6-4-5-7-14(13)30-18/h10-11H,4-9H2,1-3H3,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:30,31,1,23,22,24,21,10,28,12,29,2,18,19,8,15,3,14,16,25,5,13,6,7,11,9,17,26,27,20,4/E:(1,2)/rA:31nCCCSCNNCOCNCNCCCOCCSCCCCCOOCCCC/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s19;s21;s22;s18s23;s3;d25;s25;s27;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₄O₄S₂
All Atoms:	55
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7181
Area:	676.259
Solvation:	-4.18837
Coulombic:	-67.136

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	460.572
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.02
LogP (Chemaxon):	2.81

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value