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Chemical ID: 4900448

CC(=C)CSc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)nc(n1)SC

Chemical ID:

4900448

Name [?]:

None

SMILES [?]:

CC(=C)CSc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)nc(n1)SC

InChi [?]:

InChI=1/C23H28N4O2S3/c1-13(2)12-31-21-18-17(24-22(26-21)30-5)16-14-10-23(3,4)29-11-15(14)19(25-20(16)32-18)27-6-8-28-9-7-27/h1,6-12H2,2-5H3

InChi Info:

AuxInfo=1/0/N:3,1,26,27,32,17,21,18,20,25,22,4,2,10,11,9,8,7,12,14,6,29,24,28,13,30,16,19,23,31,5,15/E:(3,4)(6,7)(8,9)/rA:32nCCCCSCCCCCCCNCSNCCOCCCOCCCCNCNSC/rB:s1;d2;s2;s4;s5;s6;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s12;s16;s17;s18;s19;s16s20;s11;s22;s23;s10s24;s24;s24;s8;d28;d6s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₄O₂S₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2162
Area:	686.002
Solvation:	-3.93382
Coulombic:	-43.5066

Bond Count [?]

All:	36
Single:	29
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	488.692
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.6
LogP (Chemaxon):	6.17

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value