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ENAMINE-ZINC04863504

 MMsINC code: MMs01558191
Type: Neutral
Formula: C13H12N2O5S
SMILES:   S(=O)(=O)(N(O)c1ccc(cc1)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H12N2O5S/c1-10-5-7-11(8-6-10)15(18)21(19,20)13-4-2-3-12(9-13)14(16)17/h2-9,18H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.314 g/mol  logS: -4.11426  SlogP: 2.48772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100958  Sterimol/B1: 2.72729  Sterimol/B2: 4.19835  Sterimol/B3: 4.53893
  Sterimol/B4: 6.69674  Sterimol/L: 13.196 
 
 Surface and Volume Properties
  Accessible surface: 478.422  Positive charged surface: 202.368  Negative charged surface: 276.054  Volume: 254.5
  Hydrophobic surface: 307.901  Hydrophilic surface: 170.521
 
 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.