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CHEMBRIDGE-ZINC00272777

 MMsINC code: MMs00599670
Type: Neutral
Formula: C14H14ClNO2S
SMILES:   Clc1ccc(OCC(O)CSc2ncccc2)cc1
InChI:   InChI=1/C14H14ClNO2S/c15-11-4-6-13(7-5-11)18-9-12(17)10-19-14-3-1-2-8-16-14/h1-8,12,17H,9-10H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=59.3671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.79 g/mol  logS: -3.83587  SlogP: 3.267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146766  Sterimol/B1: 2.37394  Sterimol/B2: 3.31784  Sterimol/B3: 3.8675
  Sterimol/B4: 4.33146  Sterimol/L: 18.4581 
 
 Surface and Volume Properties
  Accessible surface: 541.262  Positive charged surface: 293.75  Negative charged surface: 247.512  Volume: 269.75
  Hydrophobic surface: 453.833  Hydrophilic surface: 87.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.