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NANOSIN-ZINC01234532

 MMsINC code: MMs02193723
Type: Neutral
Formula: C19H16N2O6S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C19H16N2O6S/c1-26-19-5-3-2-4-18(19)20-28(24,25)17-12-10-16(11-13-17)27-15-8-6-14(7-9-15)21(22)23/h2-13,20H,1H3

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Potential Energy
Epot(MMFF94)=110.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.411 g/mol  logS: -5.67004  SlogP: 4.1965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119929  Sterimol/B1: 2.11245  Sterimol/B2: 3.99238  Sterimol/B3: 5.18104
  Sterimol/B4: 8.25533  Sterimol/L: 16.4793 
 
 Surface and Volume Properties
  Accessible surface: 627.474  Positive charged surface: 322.821  Negative charged surface: 304.653  Volume: 341.25
  Hydrophobic surface: 461.625  Hydrophilic surface: 165.849
 
 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.