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ASINEX-ZINC00470450

 MMsINC code: MMs00136425
Type: Neutral
Formula: C12H12ClNO3S2
SMILES:   Clc1sc(S(=O)(=O)Nc2cc(ccc2OC)C)cc1
InChI:   InChI=1/C12H12ClNO3S2/c1-8-3-4-10(17-2)9(7-8)14-19(15,16)12-6-5-11(13)18-12/h3-7,14H,1-2H3

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Potential Energy
Epot(MMFF94)=58.7491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.817 g/mol  logS: -4.58158  SlogP: 3.51932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313668  Sterimol/B1: 1.969  Sterimol/B2: 4.77906  Sterimol/B3: 5.31059
  Sterimol/B4: 8.92881  Sterimol/L: 10.9256 
 
 Surface and Volume Properties
  Accessible surface: 498.63  Positive charged surface: 243.715  Negative charged surface: 254.915  Volume: 262.625
  Hydrophobic surface: 412.102  Hydrophilic surface: 86.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.