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KEYORGANICS-ZINC01036277

 MMsINC code: MMs02093750
Type: Neutral
Formula: C14H13NO3S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])CO)c1ccc(cc1)C
InChI:   InChI=1/C14H13NO3S/c1-10-2-5-12(6-3-10)19-14-7-4-11(9-16)8-13(14)15(17)18/h2-8,16H,9H2,1H3

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Potential Energy
Epot(MMFF94)=79.7909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -5.26531  SlogP: 3.81312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742402  Sterimol/B1: 2.98555  Sterimol/B2: 3.53066  Sterimol/B3: 3.83087
  Sterimol/B4: 6.74043  Sterimol/L: 14.2752 
 
 Surface and Volume Properties
  Accessible surface: 488.474  Positive charged surface: 259.277  Negative charged surface: 229.197  Volume: 249.125
  Hydrophobic surface: 330.944  Hydrophilic surface: 157.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.