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ASINEX-ZINC04957254

 MMsINC code: MMs00413209
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1cc(cc(c1)C)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H14N2O4S/c1-10-6-11(2)8-12(7-10)15-21(19,20)14-5-3-4-13(9-14)16(17)18/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.78479  SlogP: 3.01244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252564  Sterimol/B1: 2.55983  Sterimol/B2: 3.43851  Sterimol/B3: 5.7135
  Sterimol/B4: 7.01236  Sterimol/L: 13.1492 
 
 Surface and Volume Properties
  Accessible surface: 504.247  Positive charged surface: 238.745  Negative charged surface: 265.502  Volume: 265.5
  Hydrophobic surface: 342.886  Hydrophilic surface: 161.361
 
 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.