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ENAMINE-ZINC03414251

 MMsINC code: MMs01427943
Type: Neutral
Formula: C24H24N4O2S
SMILES:   s1cc(nc1NC(=O)c1cccnc1OCC)-c1cc(n(Cc2ccccc2)c1C)C
InChI:   InChI=1/C24H24N4O2S/c1-4-30-23-19(11-8-12-25-23)22(29)27-24-26-21(15-31-24)20-13-16(2)28(17(20)3)14-18-9-6-5-7-10-18/h5-13,15H,4,14H2,1-3H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.548 g/mol  logS: -5.38404  SlogP: 5.58914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394451  Sterimol/B1: 2.97649  Sterimol/B2: 3.44181  Sterimol/B3: 4.76188
  Sterimol/B4: 8.02119  Sterimol/L: 20.1465 
 
 Surface and Volume Properties
  Accessible surface: 732.807  Positive charged surface: 453.679  Negative charged surface: 273.158  Volume: 417
  Hydrophobic surface: 621.374  Hydrophilic surface: 111.433
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.