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PUBCHEM-ZINC06097290

 MMsINC code: MMs03543073
Type: Neutral
Formula: C14H12N2O5S2
SMILES:   S1\C(=C/c2ccccc2[N+](=O)[O-])\C(=O)N(C(C(OC)=O)C)C1=S
InChI:   InChI=1/C14H12N2O5S2/c1-8(13(18)21-2)15-12(17)11(23-14(15)22)7-9-5-3-4-6-10(9)16(19)20/h3-8H,1-2H3/b11-7+/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.391 g/mol  logS: -5.76356  SlogP: 2.3575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136926  Sterimol/B1: 2.58919  Sterimol/B2: 3.45084  Sterimol/B3: 5.78864
  Sterimol/B4: 5.93754  Sterimol/L: 14.572 
 
 Surface and Volume Properties
  Accessible surface: 538.228  Positive charged surface: 258.688  Negative charged surface: 279.54  Volume: 287.75
  Hydrophobic surface: 307.369  Hydrophilic surface: 230.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.