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PUBCHEM-ZINC06520552

 MMsINC code: MMs03779000
Type: Neutral
Formula: C17H18ClNO2S
SMILES:   Clc1ccc(NC(=O)c2ccsc2C)cc1OCC=C(C)C
InChI:   InChI=1/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(20)14-7-9-22-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=81.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.855 g/mol  logS: -5.26371  SlogP: 5.30722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300426  Sterimol/B1: 2.18154  Sterimol/B2: 3.97554  Sterimol/B3: 5.96271
  Sterimol/B4: 6.09116  Sterimol/L: 17.1208 
 
 Surface and Volume Properties
  Accessible surface: 606.42  Positive charged surface: 303.641  Negative charged surface: 302.779  Volume: 314.25
  Hydrophobic surface: 553.43  Hydrophilic surface: 52.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.