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CHEMDIV-ZINC06806449

 MMsINC code: MMs01033785
Type: Neutral
Formula: C14H14ClNO2S
SMILES:   Clc1ccc(cc1)CCNCc1sc(cc1)C(O)=O
InChI:   InChI=1/C14H14ClNO2S/c15-11-3-1-10(2-4-11)7-8-16-9-12-5-6-13(19-12)14(17)18/h1-6,16H,7-9H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=32.7215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.79 g/mol  logS: -3.61803  SlogP: 3.69837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029622  Sterimol/B1: 2.61004  Sterimol/B2: 2.8535  Sterimol/B3: 3.81677
  Sterimol/B4: 4.78982  Sterimol/L: 18.7363 
 
 Surface and Volume Properties
  Accessible surface: 539.956  Positive charged surface: 269.239  Negative charged surface: 270.717  Volume: 266.125
  Hydrophobic surface: 417.235  Hydrophilic surface: 122.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.