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PUBCHEM-ZINC01063293

 MMsINC code: MMs02762922
Type: Neutral
Formula: C17H15ClN2O2S
SMILES:   Clc1cccc(-c2oc(cc2)\C=C\2/S\C(=N\C)\N(C)C/2=O)c1C
InChI:   InChI=1/C17H15ClN2O2S/c1-10-12(5-4-6-13(10)18)14-8-7-11(22-14)9-15-16(21)20(3)17(19-2)23-15/h4-9H,1-3H3/b15-9-,19-17-

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Potential Energy
Epot(MMFF94)=45.3615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.838 g/mol  logS: -6.12095  SlogP: 4.44032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642521  Sterimol/B1: 2.32855  Sterimol/B2: 4.67892  Sterimol/B3: 5.03587
  Sterimol/B4: 6.85307  Sterimol/L: 14.9919 
 
 Surface and Volume Properties
  Accessible surface: 564.538  Positive charged surface: 335.875  Negative charged surface: 228.664  Volume: 311.5
  Hydrophobic surface: 494.164  Hydrophilic surface: 70.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.