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ENAMINE-ZINC04980369

 MMsINC code: MMs01571954
Type: Neutral
Formula: C15H16N2O6S
SMILES:   S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc([N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C15H16N2O6S/c1-3-23-12-6-4-11(5-7-12)16-24(20,21)13-8-9-15(22-2)14(10-13)17(18)19/h4-10,16H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.367 g/mol  logS: -4.26492  SlogP: 2.8029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118676  Sterimol/B1: 3.93597  Sterimol/B2: 4.05991  Sterimol/B3: 4.56362
  Sterimol/B4: 7.32438  Sterimol/L: 15.2933 
 
 Surface and Volume Properties
  Accessible surface: 564.807  Positive charged surface: 328.308  Negative charged surface: 236.499  Volume: 302.25
  Hydrophobic surface: 373.635  Hydrophilic surface: 191.172
 
 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.