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PUBCHEM-ZINC04701025

 MMsINC code: MMs03160343
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C14H14N2O4S/c1-11-7-8-13(16(17)18)9-14(11)21(19,20)15-10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -3.94146  SlogP: 2.64812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128293  Sterimol/B1: 2.43641  Sterimol/B2: 3.85713  Sterimol/B3: 4.71487
  Sterimol/B4: 7.11756  Sterimol/L: 15.2011 
 
 Surface and Volume Properties
  Accessible surface: 509.072  Positive charged surface: 223.04  Negative charged surface: 286.032  Volume: 265.25
  Hydrophobic surface: 351.856  Hydrophilic surface: 157.216
 
 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.