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CHEMBRIDGE-ZINC01191956

 MMsINC code: MMs00684925
Type: Neutral
Formula: C25H23N3O3S
SMILES:   S1\C(=N/c2ccc(OCC)cc2)\N(CC=C)C(c2ccccc2)=C1NC(=O)c1occc1
InChI:   InChI=1/C25H23N3O3S/c1-3-16-28-22(18-9-6-5-7-10-18)24(27-23(29)21-11-8-17-31-21)32-25(28)26-19-12-14-20(15-13-19)30-4-2/h3,5-15,17H,1,4,16H2,2H3,(H,27,29)/b26-25-

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Potential Energy
Epot(MMFF94)=114.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.543 g/mol  logS: -7.20336  SlogP: 5.6569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452265  Sterimol/B1: 3.71905  Sterimol/B2: 3.76223  Sterimol/B3: 7.49386
  Sterimol/B4: 7.7439  Sterimol/L: 19.0389 
 
 Surface and Volume Properties
  Accessible surface: 748.721  Positive charged surface: 441.856  Negative charged surface: 306.865  Volume: 425
  Hydrophobic surface: 598.349  Hydrophilic surface: 150.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.