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ENAMINE-ZINC03473690

 MMsINC code: MMs01462368
Type: Neutral
Formula: C25H23NO5S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(Oc1cc2c3c(oc2cc1)cccc3)=O
InChI:   InChI=1/C25H23NO5S/c27-25(30-19-12-13-24-22(17-19)21-10-3-4-11-23(21)31-24)18-8-7-9-20(16-18)32(28,29)26-14-5-1-2-6-15-26/h3-4,7-13,16-17H,1-2,5-6,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.527 g/mol  logS: -7.66043  SlogP: 5.3699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400411  Sterimol/B1: 2.3953  Sterimol/B2: 2.57434  Sterimol/B3: 5.12008
  Sterimol/B4: 8.92887  Sterimol/L: 19.8682 
 
 Surface and Volume Properties
  Accessible surface: 709.979  Positive charged surface: 407.472  Negative charged surface: 292.077  Volume: 409
  Hydrophobic surface: 619.135  Hydrophilic surface: 90.844
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.