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PUBCHEM-ZINC01124916

 MMsINC code: MMs02775187
Type: Neutral
Formula: C20H17NO5S
SMILES:   S(=O)(=O)(Cc1ccccc1)c1ccc(cc1)COc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H17NO5S/c22-21(23)18-8-10-19(11-9-18)26-14-16-6-12-20(13-7-16)27(24,25)15-17-4-2-1-3-5-17/h1-13H,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.424 g/mol  logS: -5.90198  SlogP: 4.6805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302262  Sterimol/B1: 3.61763  Sterimol/B2: 3.61846  Sterimol/B3: 3.66866
  Sterimol/B4: 3.85663  Sterimol/L: 22.3938 
 
 Surface and Volume Properties
  Accessible surface: 646.803  Positive charged surface: 300.506  Negative charged surface: 346.297  Volume: 341.625
  Hydrophobic surface: 505.538  Hydrophilic surface: 141.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.