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NANOSIN-ZINC04130683

 MMsINC code: MMs02204173
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1C)c1ccc(cc1)C
InChI:   InChI=1/C14H14N2O4S/c1-10-3-6-13(7-4-10)21(19,20)15-14-8-5-12(16(17)18)9-11(14)2/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3602 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: 0.244915  Sterimol/B1: 3.06745  Sterimol/B2: 3.44357  Sterimol/B3: 5.60391
  Sterimol/B4: 6.94408  Sterimol/L: 12.9351 
 
 Surface and Volume Properties
  Accessible surface: 498.958  Positive charged surface: 229.548  Negative charged surface: 269.41  Volume: 264
  Hydrophobic surface: 342.329  Hydrophilic surface: 156.629
 
 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.