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ENAMINE-ZINC06510552

 MMsINC code: MMs01667063
Type: Neutral
Formula: C17H20N4O2S
SMILES:   s1c2nc(nc(NCCOCCO)c2c(C)c1C)-c1cccnc1
InChI:   InChI=1/C17H20N4O2S/c1-11-12(2)24-17-14(11)16(19-6-8-23-9-7-22)20-15(21-17)13-4-3-5-18-10-13/h3-5,10,22H,6-9H2,1-2H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -4.50187  SlogP: 2.79094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663369  Sterimol/B1: 3.10345  Sterimol/B2: 4.64717  Sterimol/B3: 4.89604
  Sterimol/B4: 7.47011  Sterimol/L: 16.4951 
 
 Surface and Volume Properties
  Accessible surface: 613.326  Positive charged surface: 426.018  Negative charged surface: 176.507  Volume: 324
  Hydrophobic surface: 497.807  Hydrophilic surface: 115.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.