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Chemical ID: 4161610
Chemical ID:
4161610
Name [?]:
None
SMILES [?]:
CC1CCc2c(sc3c2c(=O)n(nn3)CC(=O)Nc4ccccc4Cl)C1
InChi [?]:
InChI=1/C18H17ClN4O2S/c1-10-6-7-11-14(8-10)26-17-16(11)18(25)23(22-21-17)9-15(24)20-13-5-3-2-4-12(13)19/h2-5,10H,6-9H2,1H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,20,3,4,26,15,2,5,24,19,6,16,9,8,10,25,18,14,13,12,17,11,7/rA:26cCCCCCCSCCCONNNCCONCCCCCCClC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s12;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17ClN4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5208 |
Area: | 573.773 |
Solvation: | -2.82355 |
Coulombic: | -37.0267 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 388.872 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.45 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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