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ENAMINE-ZINC03189989

 MMsINC code: MMs01300818
Type: Neutral
Formula: C26H22N4O2S2
SMILES:   s1cc(nc1C(C#N)c1nc(SCc2ccccc2)ncc1C(OCC)=O)-c1ccc(cc1)C
InChI:   InChI=1/C26H22N4O2S2/c1-3-32-25(31)21-14-28-26(34-15-18-7-5-4-6-8-18)30-23(21)20(13-27)24-29-22(16-33-24)19-11-9-17(2)10-12-19/h4-12,14,16,20H,3,15H2,1-2H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=85.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.62 g/mol  logS: -8.16605  SlogP: 6.2994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579694  Sterimol/B1: 2.15521  Sterimol/B2: 2.66551  Sterimol/B3: 7.22508
  Sterimol/B4: 12.2527  Sterimol/L: 21.7174 
 
 Surface and Volume Properties
  Accessible surface: 820.556  Positive charged surface: 467.646  Negative charged surface: 352.911  Volume: 454.5
  Hydrophobic surface: 652.855  Hydrophilic surface: 167.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.