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IBS-ZINC04936322

 MMsINC code: MMs01908110
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-/m1/s1

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Potential Energy
Epot(MMFF94)=55.682 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: 0.0163832  Sterimol/B1: 2.50085  Sterimol/B2: 2.51823  Sterimol/B3: 3.48596
  Sterimol/B4: 6.5797  Sterimol/L: 19.3924 
 
 Surface and Volume Properties
  Accessible surface: 602.23  Positive charged surface: 299.895  Negative charged surface: 302.334  Volume: 317.5
  Hydrophobic surface: 408.358  Hydrophilic surface: 193.872
 
 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.