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ENAMINE-ZINC03188297

 MMsINC code: MMs01300188
Type: Neutral
Formula: C25H24N4O2S2
SMILES:   s1c2c(nc1-c1cc(NC(=S)NC(=O)c3ccc(N(CC)CC)cc3)ccc1O)cccc2
InChI:   InChI=1/C25H24N4O2S2/c1-3-29(4-2)18-12-9-16(10-13-18)23(31)28-25(32)26-17-11-14-21(30)19(15-17)24-27-20-7-5-6-8-22(20)33-24/h5-15,30H,3-4H2,1-2H3,(H2,26,28,31,32)

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Potential Energy
Epot(MMFF94)=173.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.625 g/mol  logS: -8.40901  SlogP: 5.6419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312709  Sterimol/B1: 2.0932  Sterimol/B2: 6.09888  Sterimol/B3: 6.15617
  Sterimol/B4: 6.37382  Sterimol/L: 22.2954 
 
 Surface and Volume Properties
  Accessible surface: 769.484  Positive charged surface: 452.265  Negative charged surface: 317.219  Volume: 441.125
  Hydrophobic surface: 548.193  Hydrophilic surface: 221.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.