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ASINEX-ZINC00807693

 MMsINC code: MMs00173625
Type: Neutral
Formula: C17H15ClN4O2S
SMILES:   Clc1ccc(NC(=O)CN2N=Nc3sc4CCCCc4c3C2=O)cc1
InChI:   InChI=1/C17H15ClN4O2S/c18-10-5-7-11(8-6-10)19-14(23)9-22-17(24)15-12-3-1-2-4-13(12)25-16(15)20-21-22/h5-8H,1-4,9H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.852 g/mol  logS: -5.53926  SlogP: 4.37344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875885  Sterimol/B1: 3.25365  Sterimol/B2: 4.43559  Sterimol/B3: 4.71249
  Sterimol/B4: 4.73161  Sterimol/L: 17.5932 
 
 Surface and Volume Properties
  Accessible surface: 602.209  Positive charged surface: 313.293  Negative charged surface: 288.917  Volume: 320.875
  Hydrophobic surface: 530.002  Hydrophilic surface: 72.207
 
 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.