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ENAMINE-ZINC02673092

 MMsINC code: MMs01285086
Type: Neutral
Formula: C29H27N3O3S
SMILES:   S(=O)(=O)(\C(=C\c1cn(nc1-c1ccc(OCCC)cc1C)-c1ccccc1)\C#N)c1cc
c(cc1)C
InChI:   InChI=1/C29H27N3O3S/c1-4-16-35-25-12-15-28(22(3)17-25)29-23(20-32(31-29)24-8-6-5-7-9-24)18-27(19-30)36(33,34)26-13-10-21(2)11-14-26/h5-15,17-18,20H,4,16H2,1-3H3/b27-18+

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Potential Energy
Epot(MMFF94)=125.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.619 g/mol  logS: -8.3185  SlogP: 6.28332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966371  Sterimol/B1: 2.82038  Sterimol/B2: 5.97813  Sterimol/B3: 6.31974
  Sterimol/B4: 10.7305  Sterimol/L: 19.3821 
 
 Surface and Volume Properties
  Accessible surface: 829.873  Positive charged surface: 446.937  Negative charged surface: 382.937  Volume: 482
  Hydrophobic surface: 684.242  Hydrophilic surface: 145.631
 
 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.