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OAKWOOD-ZINC04244688

 MMsINC code: MMs02549374
Type: Neutral
Formula: C14H14N2O5S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1CO)c1ccc(cc1)C
InChI:   InChI=1/C14H14N2O5S/c1-10-2-5-13(6-3-10)22(20,21)15-14-7-4-12(16(18)19)8-11(14)9-17/h2-8,15,17H,9H2,1H3

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Potential Energy
Epot(MMFF94)=66.4404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.341 g/mol  logS: -4.08189  SlogP: 2.46272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284499  Sterimol/B1: 3.08612  Sterimol/B2: 4.04975  Sterimol/B3: 6.27377
  Sterimol/B4: 6.34052  Sterimol/L: 12.9405 
 
 Surface and Volume Properties
  Accessible surface: 510.331  Positive charged surface: 249.225  Negative charged surface: 261.105  Volume: 271.125
  Hydrophobic surface: 300.097  Hydrophilic surface: 210.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.