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CHEMDIV-ZINC04735121

 MMsINC code: MMs00946368
Type: Tautomer
Formula: C19H16ClN3S
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1ccc(cc1)C)c(n2)-c1sc(cc1)C
InChI:   InChI=1/C19H16ClN3S/c1-12-3-7-15(8-4-12)21-19-18(16-9-5-13(2)24-16)22-17-10-6-14(20)11-23(17)19/h3-11,21H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.877 g/mol  logS: -6.18317  SlogP: 6.14494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114836  Sterimol/B1: 2.17838  Sterimol/B2: 2.67523  Sterimol/B3: 4.98468
  Sterimol/B4: 11.0627  Sterimol/L: 14.4619 
 
 Surface and Volume Properties
  Accessible surface: 600.126  Positive charged surface: 305.004  Negative charged surface: 295.122  Volume: 330.125
  Hydrophobic surface: 565.58  Hydrophilic surface: 34.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00946367
CHEMDIV-ZINC04735121