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ENAMINE-ZINC06945074

 MMsINC code: MMs01715804
Type: Neutral
Formula: C15H14ClN5OS2
SMILES:   Clc1ccc(cc1)CNC(=O)CSc1nnc(n1N)-c1sccc1
InChI:   InChI=1/C15H14ClN5OS2/c16-11-5-3-10(4-6-11)8-18-13(22)9-24-15-20-19-14(21(15)17)12-2-1-7-23-12/h1-7H,8-9,17H2,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.896 g/mol  logS: -6.56942  SlogP: 3.0487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259024  Sterimol/B1: 3.00087  Sterimol/B2: 3.58664  Sterimol/B3: 3.72323
  Sterimol/B4: 5.80537  Sterimol/L: 21.6048 
 
 Surface and Volume Properties
  Accessible surface: 627.437  Positive charged surface: 302.777  Negative charged surface: 324.66  Volume: 322.5
  Hydrophobic surface: 450.456  Hydrophilic surface: 176.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.