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PUBCHEM-ZINC04668716

 MMsINC code: MMs03150708
Type: Neutral
Formula: C13H11NO2S
SMILES:   S1(=O)N(C(O)c2c1cccc2)c1ccccc1
InChI:   InChI=1/C13H11NO2S/c15-13-11-8-4-5-9-12(11)17(16)14(13)10-6-2-1-3-7-10/h1-9,13,15H/t13-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=68.9368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.302 g/mol  logS: -3.07237  SlogP: 2.3158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273212  Sterimol/B1: 2.44907  Sterimol/B2: 3.17978  Sterimol/B3: 3.75478
  Sterimol/B4: 4.06022  Sterimol/L: 14.0955 
 
 Surface and Volume Properties
  Accessible surface: 434.698  Positive charged surface: 232.93  Negative charged surface: 201.768  Volume: 221.375
  Hydrophobic surface: 347.968  Hydrophilic surface: 86.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.