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NCID-ZINC01725475

 MMsINC code: MMs02349311
Type: Neutral
Formula: C14H11NO4S
SMILES:   S(=O)(=O)(\C=C\c1ccccc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H11NO4S/c16-15(17)13-8-4-5-9-14(13)20(18,19)11-10-12-6-2-1-3-7-12/h1-11H/b11-10+

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Potential Energy
Epot(MMFF94)=95.3526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.311 g/mol  logS: -4.35627  SlogP: 3.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103343  Sterimol/B1: 2.78366  Sterimol/B2: 4.31399  Sterimol/B3: 4.64037
  Sterimol/B4: 5.43379  Sterimol/L: 14.0365 
 
 Surface and Volume Properties
  Accessible surface: 482.491  Positive charged surface: 197.359  Negative charged surface: 285.132  Volume: 247.125
  Hydrophobic surface: 374.03  Hydrophilic surface: 108.461
 
 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.