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CHEMDIV-ZINC02198069

 MMsINC code: MMs00871599
Type: Neutral
Formula: C19H13ClN4O2S
SMILES:   Clc1cc(ccc1)CSc1nc2NC(=O)N(C(=O)c2cn1)c1ccccc1
InChI:   InChI=1/C19H13ClN4O2S/c20-13-6-4-5-12(9-13)11-27-18-21-10-15-16(22-18)23-19(26)24(17(15)25)14-7-2-1-3-8-14/h1-10H,11H2,(H,21,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.858 g/mol  logS: -6.99522  SlogP: 4.881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379563  Sterimol/B1: 3.07262  Sterimol/B2: 3.6865  Sterimol/B3: 4.67471
  Sterimol/B4: 4.95579  Sterimol/L: 20.7691 
 
 Surface and Volume Properties
  Accessible surface: 639.781  Positive charged surface: 325.18  Negative charged surface: 314.601  Volume: 339.25
  Hydrophobic surface: 463.711  Hydrophilic surface: 176.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.