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IFLAB-ZINC00145410

 MMsINC code: MMs01975437
Type: Neutral
Formula: C15H16ClNO2S
SMILES:   Clc1cc(cc(C)c1NS(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C15H16ClNO2S/c1-10-4-6-13(7-5-10)20(18,19)17-15-12(3)8-11(2)9-14(15)16/h4-9,17H,1-3H3

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Potential Energy
Epot(MMFF94)=60.3505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.817 g/mol  logS: -4.88932  SlogP: 4.06606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205229  Sterimol/B1: 2.40578  Sterimol/B2: 3.66466  Sterimol/B3: 4.84982
  Sterimol/B4: 7.58725  Sterimol/L: 13.3744 
 
 Surface and Volume Properties
  Accessible surface: 503.13  Positive charged surface: 259.7  Negative charged surface: 243.43  Volume: 279.25
  Hydrophobic surface: 437.828  Hydrophilic surface: 65.302
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.