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ENAMINE-ZINC03286484

 MMsINC code: MMs01350745
Type: Neutral
Formula: C26H24N4O4S
SMILES:   S\1\C(=C\c2cc(OC)c(OC)c(OC)c2)\C(=O)N(CC=C)/C/1=C(/C#N)\c1nc
2c(n1C)cccc2
InChI:   InChI=1/C26H24N4O4S/c1-6-11-30-25(31)22(14-16-12-20(32-3)23(34-5)21(13-16)33-4)35-26(30)17(15-27)24-28-18-9-7-8-10-19(18)29(24)2/h6-10,12-14H,1,11H2,2-5H3/b22-14-,26-17-

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Potential Energy
Epot(MMFF94)=186.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.568 g/mol  logS: -6.11649  SlogP: 4.95298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411627  Sterimol/B1: 3.52693  Sterimol/B2: 3.58883  Sterimol/B3: 6.7772
  Sterimol/B4: 8.41214  Sterimol/L: 17.0926 
 
 Surface and Volume Properties
  Accessible surface: 729.692  Positive charged surface: 505.716  Negative charged surface: 223.977  Volume: 454.125
  Hydrophobic surface: 568.079  Hydrophilic surface: 161.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.