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IFLAB-ZINC02692664

 MMsINC code: MMs01994066
Type: Neutral
Formula: C25H21NO4S
SMILES:   S(=O)(=O)(c1c2cc(ccc2ncc1C(=O)c1ccccc1)CC)c1ccc(OC)cc1
InChI:   InChI=1/C25H21NO4S/c1-3-17-9-14-23-21(15-17)25(31(28,29)20-12-10-19(30-2)11-13-20)22(16-26-23)24(27)18-7-5-4-6-8-18/h4-16H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=129.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.512 g/mol  logS: -7.0503  SlogP: 4.86957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1352  Sterimol/B1: 3.05122  Sterimol/B2: 3.86826  Sterimol/B3: 5.34977
  Sterimol/B4: 8.37938  Sterimol/L: 15.4154 
 
 Surface and Volume Properties
  Accessible surface: 655.058  Positive charged surface: 380.309  Negative charged surface: 271.198  Volume: 401.375
  Hydrophobic surface: 547.474  Hydrophilic surface: 107.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.