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CHEMDIV-ZINC06810767

 MMsINC code: MMs01038451
Type: Neutral
Formula: C19H16ClN5OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCc2onc(n2)-c2ccc(cc2)C)n1C
InChI:   InChI=1/C19H16ClN5OS/c1-12-3-5-13(6-4-12)17-21-16(26-24-17)11-27-19-23-22-18(25(19)2)14-7-9-15(20)10-8-14/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.89 g/mol  logS: -8.96115  SlogP: 5.41182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356468  Sterimol/B1: 2.50478  Sterimol/B2: 2.91324  Sterimol/B3: 4.47043
  Sterimol/B4: 5.04964  Sterimol/L: 23.4893 
 
 Surface and Volume Properties
  Accessible surface: 673.157  Positive charged surface: 334.965  Negative charged surface: 338.192  Volume: 353.625
  Hydrophobic surface: 540.418  Hydrophilic surface: 132.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.