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ENAMINE-ZINC03243373

 MMsINC code: MMs01326168
Type: Neutral
Formula: C28H26N4OS2
SMILES:   s1c2c(nc1SCc1ccc(cc1)C(=O)N\N=C\C=C/1\N(c3c(cccc3)C\1(C)C)C)
cccc2
InChI:   InChI=1/C28H26N4OS2/c1-28(2)21-8-4-6-10-23(21)32(3)25(28)16-17-29-31-26(33)20-14-12-19(13-15-20)18-34-27-30-22-9-5-7-11-24(22)35-27/h4-17H,18H2,1-3H3,(H,31,33)/b25-16+,29-17+

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Potential Energy
Epot(MMFF94)=147.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.675 g/mol  logS: -8.72693  SlogP: 6.8821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165694  Sterimol/B1: 2.30824  Sterimol/B2: 4.14274  Sterimol/B3: 5.57132
  Sterimol/B4: 6.65438  Sterimol/L: 26.8736 
 
 Surface and Volume Properties
  Accessible surface: 838.507  Positive charged surface: 460.49  Negative charged surface: 378.017  Volume: 476.5
  Hydrophobic surface: 658.865  Hydrophilic surface: 179.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.