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ENAMINE-ZINC04472765

 MMsINC code: MMs01539990
Type: Neutral
Formula: C23H22N2O2S
SMILES:   S1\C(=N\c2ccccc2)\N(Cc2occc2)C(c2ccc(OCC)cc2)=C1C
InChI:   InChI=1/C23H22N2O2S/c1-3-26-20-13-11-18(12-14-20)22-17(2)28-23(24-19-8-5-4-6-9-19)25(22)16-21-10-7-15-27-21/h4-15H,3,16H2,1-2H3/b24-23-

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Potential Energy
Epot(MMFF94)=101.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -6.48596  SlogP: 6.5699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816934  Sterimol/B1: 3.7571  Sterimol/B2: 4.1568  Sterimol/B3: 5.32148
  Sterimol/B4: 6.25853  Sterimol/L: 19.4886 
 
 Surface and Volume Properties
  Accessible surface: 671.854  Positive charged surface: 400.357  Negative charged surface: 271.497  Volume: 380.375
  Hydrophobic surface: 598.058  Hydrophilic surface: 73.796
 
 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.