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ENAMINE-ZINC03189987

 MMsINC code: MMs01300817
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-/m1/s1

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Potential Energy
Epot(MMFF94)=86.0194 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: 0.0840311  Sterimol/B1: 2.23667  Sterimol/B2: 2.28305  Sterimol/B3: 8.4855
  Sterimol/B4: 11.9541  Sterimol/L: 20.9158 
 
 Surface and Volume Properties
  Accessible surface: 823.508  Positive charged surface: 468.421  Negative charged surface: 355.087  Volume: 453.75
  Hydrophobic surface: 652.71  Hydrophilic surface: 170.798
 
 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.