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PUBCHEM-ZINC01258964

 MMsINC code: MMs02792199
Type: Neutral
Formula: C14H13NO2S
SMILES:   SCc1cc(ccc1)-c1cc(ccc1)C(=O)NO
InChI:   InChI=1/C14H13NO2S/c16-14(15-17)13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-18/h1-8,17-18H,9H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=91.9977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -4.82879  SlogP: 3.1688  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0121592  Sterimol/B1: 2.25087  Sterimol/B2: 2.55907  Sterimol/B3: 3.64483
  Sterimol/B4: 7.12878  Sterimol/L: 16.0501 
 
 Surface and Volume Properties
  Accessible surface: 484.117  Positive charged surface: 236.461  Negative charged surface: 236.584  Volume: 243
  Hydrophobic surface: 303.349  Hydrophilic surface: 180.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.