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ASINEX-ZINC00440461

 MMsINC code: MMs00134875
Type: Neutral
Formula: C13H15NO3S
SMILES:   S(=O)(=O)(NCc1occc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C13H15NO3S/c1-10-5-6-13(8-11(10)2)18(15,16)14-9-12-4-3-7-17-12/h3-8,14H,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=19.7361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.333 g/mol  logS: -3.69017  SlogP: 2.64134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129431  Sterimol/B1: 2.53023  Sterimol/B2: 3.54225  Sterimol/B3: 5.46668
  Sterimol/B4: 5.6652  Sterimol/L: 15.007 
 
 Surface and Volume Properties
  Accessible surface: 490.653  Positive charged surface: 248.001  Negative charged surface: 242.652  Volume: 245.625
  Hydrophobic surface: 392.082  Hydrophilic surface: 98.571
 
 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.