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PUBCHEM-ZINC02874641

 MMsINC code: MMs02950073
Type: Neutral
Formula: C14H14N2O5S2
SMILES:   S(C)c1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChI:   InChI=1/C14H14N2O5S2/c1-21-14-8-3-10(16(17)18)9-13(14)15-23(19,20)12-6-4-11(22-2)5-7-12/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.407 g/mol  logS: -4.90873  SlogP: 3.1261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32479  Sterimol/B1: 2.24655  Sterimol/B2: 3.02088  Sterimol/B3: 7.23544
  Sterimol/B4: 7.98739  Sterimol/L: 13.025 
 
 Surface and Volume Properties
  Accessible surface: 546.38  Positive charged surface: 260.079  Negative charged surface: 286.3  Volume: 291.75
  Hydrophobic surface: 342.164  Hydrophilic surface: 204.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.