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CHEMDIV-ZINC00134757

 MMsINC code: MMs00834334
Type: Neutral
Formula: C15H16ClNO3S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(cc2)C(C)C)ccc1O
InChI:   InChI=1/C15H16ClNO3S/c1-10(2)11-3-6-13(7-4-11)21(19,20)17-12-5-8-15(18)14(16)9-12/h3-10,17-18H,1-2H3

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Potential Energy
Epot(MMFF94)=45.4152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.816 g/mol  logS: -4.92342  SlogP: 3.9698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115232  Sterimol/B1: 3.33714  Sterimol/B2: 4.0804  Sterimol/B3: 4.78721
  Sterimol/B4: 5.6839  Sterimol/L: 14.8979 
 
 Surface and Volume Properties
  Accessible surface: 530.705  Positive charged surface: 279.192  Negative charged surface: 251.513  Volume: 286.625
  Hydrophobic surface: 361.046  Hydrophilic surface: 169.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.