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ENAMINE-ZINC03251351

 MMsINC code: MMs01330827
Type: Neutral
Formula: C19H16N2O7S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C19H16N2O7S/c22-19(28-13-14-3-7-16(8-4-14)21(23)24)15-5-9-18(10-6-15)29(25,26)20-12-17-2-1-11-27-17/h1-11,20H,12-13H2

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Potential Energy
Epot(MMFF94)=60.3067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.41 g/mol  logS: -5.68219  SlogP: 3.5561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641095  Sterimol/B1: 2.49964  Sterimol/B2: 3.02072  Sterimol/B3: 5.91702
  Sterimol/B4: 7.58062  Sterimol/L: 19.7267 
 
 Surface and Volume Properties
  Accessible surface: 677.655  Positive charged surface: 301.529  Negative charged surface: 376.126  Volume: 351.75
  Hydrophobic surface: 452.732  Hydrophilic surface: 224.923
 
 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.