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ENAMINE-ZINC06087461

 MMsINC code: MMs01655755
Type: Neutral
Formula: C20H15ClN4O2S
SMILES:   Clc1ncccc1NC(=O)CN1C=Nc2scc(c2C1=O)-c1ccc(cc1)C
InChI:   InChI=1/C20H15ClN4O2S/c1-12-4-6-13(7-5-12)14-10-28-19-17(14)20(27)25(11-23-19)9-16(26)24-15-3-2-8-22-18(15)21/h2-8,10-11H,9H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.885 g/mol  logS: -6.63089  SlogP: 4.52622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921506  Sterimol/B1: 2.1638  Sterimol/B2: 4.12861  Sterimol/B3: 4.46393
  Sterimol/B4: 9.8806  Sterimol/L: 15.8047 
 
 Surface and Volume Properties
  Accessible surface: 645.983  Positive charged surface: 338.562  Negative charged surface: 307.422  Volume: 356.875
  Hydrophobic surface: 532.399  Hydrophilic surface: 113.584
 
 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.