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PUBCHEM-ZINC02736745

 MMsINC code: MMs02913626
Type: Neutral
Formula: C12H14N2O4S
SMILES:   S(=O)(=O)(N(CC=C)CC=C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H14N2O4S/c1-3-9-13(10-4-2)19(17,18)12-8-6-5-7-11(12)14(15)16/h3-8H,1-2,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.32 g/mol  logS: -3.08113  SlogP: 1.9575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290876  Sterimol/B1: 2.2978  Sterimol/B2: 3.73161  Sterimol/B3: 5.06307
  Sterimol/B4: 7.60573  Sterimol/L: 12.2485 
 
 Surface and Volume Properties
  Accessible surface: 468.436  Positive charged surface: 227.79  Negative charged surface: 240.647  Volume: 250.125
  Hydrophobic surface: 269.586  Hydrophilic surface: 198.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.