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ENAMINE-ZINC01480062

 MMsINC code: MMs01241977
Type: Neutral
Formula: C27H23N3O3S
SMILES:   S(=O)(=O)(\C(=C/c1cn(nc1-c1cc(C)c(OC)cc1)-c1ccccc1)\C#N)c1cc
c(cc1)C
InChI:   InChI=1/C27H23N3O3S/c1-19-9-12-24(13-10-19)34(31,32)25(17-28)16-22-18-30(23-7-5-4-6-8-23)29-27(22)21-11-14-26(33-3)20(2)15-21/h4-16,18H,1-3H3/b25-16+

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Potential Energy
Epot(MMFF94)=127.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.565 g/mol  logS: -7.47607  SlogP: 5.50312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074049  Sterimol/B1: 2.29745  Sterimol/B2: 6.79071  Sterimol/B3: 7.69124
  Sterimol/B4: 9.2951  Sterimol/L: 17.4092 
 
 Surface and Volume Properties
  Accessible surface: 767.471  Positive charged surface: 404.798  Negative charged surface: 362.673  Volume: 443.5
  Hydrophobic surface: 639.567  Hydrophilic surface: 127.904
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.