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PUBCHEM-ZINC02868614

 MMsINC code: MMs02947638
Type: Neutral
Formula: C20H17NO4S
SMILES:   S(c1ccc(cc1)COc1ccccc1OC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H17NO4S/c1-24-19-4-2-3-5-20(19)25-14-15-6-10-17(11-7-15)26-18-12-8-16(9-13-18)21(22)23/h2-13H,14H2,1H3

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Potential Energy
Epot(MMFF94)=113.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.425 g/mol  logS: -6.88903  SlogP: 5.6  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851663  Sterimol/B1: 2.2591  Sterimol/B2: 3.02946  Sterimol/B3: 5.71609
  Sterimol/B4: 7.13235  Sterimol/L: 18.1658 
 
 Surface and Volume Properties
  Accessible surface: 639.129  Positive charged surface: 335.181  Negative charged surface: 303.947  Volume: 339.5
  Hydrophobic surface: 505.315  Hydrophilic surface: 133.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.