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PUBCHEM-ZINC04582449

 MMsINC code: MMs03137439
Type: Neutral
Formula: C13H13N3O5S
SMILES:   S(=O)(=O)(NNc1cc(OC)ccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H13N3O5S/c1-21-12-6-2-4-10(8-12)14-15-22(19,20)13-7-3-5-11(9-13)16(17)18/h2-9,14-15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.329 g/mol  logS: -3.86726  SlogP: 1.9088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436548  Sterimol/B1: 2.8719  Sterimol/B2: 3.63013  Sterimol/B3: 4.21087
  Sterimol/B4: 6.82255  Sterimol/L: 14.8556 
 
 Surface and Volume Properties
  Accessible surface: 532.521  Positive charged surface: 264.353  Negative charged surface: 268.167  Volume: 268
  Hydrophobic surface: 349.984  Hydrophilic surface: 182.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.