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CHEMDIV-ZINC03015124

 MMsINC code: MMs00902242
Type: Neutral
Formula: C17H15ClN4O2S
SMILES:   Clc1ccc(nc1)NC(=O)CN1C=Nc2sc3CCCCc3c2C1=O
InChI:   InChI=1/C17H15ClN4O2S/c18-10-5-6-13(19-7-10)21-14(23)8-22-9-20-16-15(17(22)24)11-3-1-2-4-12(11)25-16/h5-7,9H,1-4,8H2,(H,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.852 g/mol  logS: -4.8194  SlogP: 3.42954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713971  Sterimol/B1: 3.22775  Sterimol/B2: 3.93266  Sterimol/B3: 4.45391
  Sterimol/B4: 6.10448  Sterimol/L: 17.3362 
 
 Surface and Volume Properties
  Accessible surface: 593.785  Positive charged surface: 361.563  Negative charged surface: 232.222  Volume: 318.5
  Hydrophobic surface: 474.529  Hydrophilic surface: 119.256
 
 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.