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CHEMBRIDGE-ZINC00529405

 MMsINC code: MMs00631288
Type: Neutral
Formula: C16H15ClN4OS
SMILES:   Clc1c(n(nc1C)Cc1ccc(cc1)C(=O)Nc1sccn1)C
InChI:   InChI=1/C16H15ClN4OS/c1-10-14(17)11(2)21(20-10)9-12-3-5-13(6-4-12)15(22)19-16-18-7-8-23-16/h3-8H,9H2,1-2H3,(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.842 g/mol  logS: -4.28526  SlogP: 4.17684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877009  Sterimol/B1: 2.46418  Sterimol/B2: 3.08955  Sterimol/B3: 5.64071
  Sterimol/B4: 6.52801  Sterimol/L: 17.7187 
 
 Surface and Volume Properties
  Accessible surface: 582.11  Positive charged surface: 311.709  Negative charged surface: 270.402  Volume: 311
  Hydrophobic surface: 480.995  Hydrophilic surface: 101.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.