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NCID-ZINC01589396

 MMsINC code: MMs02244707
Type: Neutral
Formula: C15H13NO4S
SMILES:   S(=O)(=O)(\C=C\c1cc([N+](=O)[O-])ccc1)Cc1ccccc1
InChI:   InChI=1/C15H13NO4S/c17-16(18)15-8-4-7-13(11-15)9-10-21(19,20)12-14-5-2-1-3-6-14/h1-11H,12H2/b10-9+

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Potential Energy
Epot(MMFF94)=82.7749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.338 g/mol  logS: -4.30031  SlogP: 3.4469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230041  Sterimol/B1: 2.85617  Sterimol/B2: 3.75167  Sterimol/B3: 4.05331
  Sterimol/B4: 4.71792  Sterimol/L: 17.8857 
 
 Surface and Volume Properties
  Accessible surface: 528.028  Positive charged surface: 225.935  Negative charged surface: 302.093  Volume: 266.875
  Hydrophobic surface: 391.959  Hydrophilic surface: 136.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.