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NCID-ZINC01646855

 MMsINC code: MMs02287503
Type: Neutral
Formula: C13H11NO2S2
SMILES:   S(Sc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C
InChI:   InChI=1/C13H11NO2S2/c1-10-2-6-12(7-3-10)17-18-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=89.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.368 g/mol  logS: -6.59809  SlogP: 4.70262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152317  Sterimol/B1: 2.58415  Sterimol/B2: 3.20061  Sterimol/B3: 4.25571
  Sterimol/B4: 6.50084  Sterimol/L: 14.0615 
 
 Surface and Volume Properties
  Accessible surface: 483.129  Positive charged surface: 190.819  Negative charged surface: 292.309  Volume: 245.125
  Hydrophobic surface: 397.175  Hydrophilic surface: 85.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.