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ENAMINE-ZINC06647163

 MMsINC code: MMs01689384
Type: Neutral
Formula: C18H19N5OS
SMILES:   s1c2c(nc1NC(=O)c1n(cnc1)-c1ccccc1)CCN(C2)CC
InChI:   InChI=1/C18H19N5OS/c1-2-22-9-8-14-16(11-22)25-18(20-14)21-17(24)15-10-19-12-23(15)13-6-4-3-5-7-13/h3-7,10,12H,2,8-9,11H2,1H3,(H,20,21,24)

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Potential Energy
Epot(MMFF94)=69.5518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.45 g/mol  logS: -3.98962  SlogP: 3.22547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375725  Sterimol/B1: 2.49738  Sterimol/B2: 4.37422  Sterimol/B3: 5.23327
  Sterimol/B4: 5.81508  Sterimol/L: 17.4265 
 
 Surface and Volume Properties
  Accessible surface: 610.106  Positive charged surface: 420.442  Negative charged surface: 189.664  Volume: 330.25
  Hydrophobic surface: 511.052  Hydrophilic surface: 99.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs01689385
ENAMINE-ZINC06647163