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MAYBRIDGE-ZINC00136347

 MMsINC code: MMs02138367
Type: Neutral
Formula: C14H11NO4S
SMILES:   S(c1ccccc1C(OC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H11NO4S/c1-19-14(16)12-4-2-3-5-13(12)20-11-8-6-10(7-9-11)15(17)18/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=88.2456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.311 g/mol  logS: -5.4021  SlogP: 3.5326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687435  Sterimol/B1: 2.09215  Sterimol/B2: 3.60722  Sterimol/B3: 3.75671
  Sterimol/B4: 7.07771  Sterimol/L: 16.0394 
 
 Surface and Volume Properties
  Accessible surface: 497.435  Positive charged surface: 261.53  Negative charged surface: 235.904  Volume: 252.5
  Hydrophobic surface: 361.213  Hydrophilic surface: 136.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.