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IFLAB-ZINC01579007

 MMsINC code: MMs01985187
Type: Neutral
Formula: C13H11NO5S
SMILES:   S(Oc1ccc(cc1)C)(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H11NO5S/c1-10-2-6-12(7-3-10)19-20(17,18)13-8-4-11(5-9-13)14(15)16/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=83.8464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.299 g/mol  logS: -4.74636  SlogP: 2.67092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691515  Sterimol/B1: 3.06671  Sterimol/B2: 3.10885  Sterimol/B3: 3.4493
  Sterimol/B4: 7.2782  Sterimol/L: 13.6534 
 
 Surface and Volume Properties
  Accessible surface: 472.206  Positive charged surface: 198.751  Negative charged surface: 273.454  Volume: 242.25
  Hydrophobic surface: 318.103  Hydrophilic surface: 154.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.