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ENAMINE-ZINC03429502

 MMsINC code: MMs01436657
Type: Neutral
Formula: C25H27N3O3S2
SMILES:   s1cc(nc1N(C(=O)C1CCN(S(=O)(=O)c2ccc(cc2)C)CC1)CC=C)-c1ccccc1
InChI:   InChI=1/C25H27N3O3S2/c1-3-15-28(25-26-23(18-32-25)20-7-5-4-6-8-20)24(29)21-13-16-27(17-14-21)33(30,31)22-11-9-19(2)10-12-22/h3-12,18,21H,1,13-17H2,2H3

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Potential Energy
Epot(MMFF94)=85.4704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.641 g/mol  logS: -6.33444  SlogP: 4.73842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714621  Sterimol/B1: 2.12405  Sterimol/B2: 3.51144  Sterimol/B3: 5.45925
  Sterimol/B4: 8.62655  Sterimol/L: 20.1968 
 
 Surface and Volume Properties
  Accessible surface: 734.718  Positive charged surface: 403.788  Negative charged surface: 330.93  Volume: 451.125
  Hydrophobic surface: 604.658  Hydrophilic surface: 130.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.