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NCID-ZINC05368815

 MMsINC code: MMs02455088
Type: Neutral
Formula: C13H13NOS
SMILES:   S(=O)(Nc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C13H13NOS/c1-11-7-9-13(10-8-11)16(15)14-12-5-3-2-4-6-12/h2-10,14H,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=71.9845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -3.67012  SlogP: 3.12972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205069  Sterimol/B1: 2.55613  Sterimol/B2: 3.15026  Sterimol/B3: 4.07179
  Sterimol/B4: 4.62162  Sterimol/L: 15.465 
 
 Surface and Volume Properties
  Accessible surface: 457.563  Positive charged surface: 247.869  Negative charged surface: 209.695  Volume: 226.125
  Hydrophobic surface: 401.803  Hydrophilic surface: 55.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.