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IBS-ZINC04936324

 MMsINC code: MMs01908111
Type: Neutral
Formula: C17H14ClN3O2S
SMILES:   Clc1ccccc1CC1S\C(\NC1=O)=N/N=C/c1ccc(O)cc1
InChI:   InChI=1/C17H14ClN3O2S/c18-14-4-2-1-3-12(14)9-15-16(23)20-17(24-15)21-19-10-11-5-7-13(22)8-6-11/h1-8,10,15,22H,9H2,(H,20,21,23)/b19-10+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=77.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.837 g/mol  logS: -5.65072  SlogP: 3.20977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121857  Sterimol/B1: 2.52674  Sterimol/B2: 3.67113  Sterimol/B3: 4.55236
  Sterimol/B4: 4.59349  Sterimol/L: 19.3939 
 
 Surface and Volume Properties
  Accessible surface: 594.475  Positive charged surface: 305.979  Negative charged surface: 288.496  Volume: 314
  Hydrophobic surface: 409.092  Hydrophilic surface: 185.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.