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ENAMINE-ZINC03355941

 MMsINC code: MMs01392672
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1)c1ccc(cc1C)C
InChI:   InChI=1/C14H14N2O4S/c1-10-6-7-14(11(2)8-10)21(19,20)15-12-4-3-5-13(9-12)16(17)18/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.47134  SlogP: 3.01244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330162  Sterimol/B1: 2.48349  Sterimol/B2: 4.23441  Sterimol/B3: 4.72246
  Sterimol/B4: 7.48086  Sterimol/L: 12.2045 
 
 Surface and Volume Properties
  Accessible surface: 492.098  Positive charged surface: 230.952  Negative charged surface: 261.146  Volume: 263
  Hydrophobic surface: 339.559  Hydrophilic surface: 152.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.