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ENAMINE-ZINC06842680

 MMsINC code: MMs01703390
Type: Neutral
Formula: C17H22N6OS
SMILES:   s1c2CC(CCc2c2c1N=CN(Cc1nnnn1CCCC)C2=O)C
InChI:   InChI=1/C17H22N6OS/c1-3-4-7-23-14(19-20-21-23)9-22-10-18-16-15(17(22)24)12-6-5-11(2)8-13(12)25-16/h10-11H,3-9H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.47 g/mol  logS: -4.03929  SlogP: 3.50804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523182  Sterimol/B1: 2.15069  Sterimol/B2: 3.21162  Sterimol/B3: 3.93774
  Sterimol/B4: 7.79516  Sterimol/L: 16.777 
 
 Surface and Volume Properties
  Accessible surface: 586.371  Positive charged surface: 366.941  Negative charged surface: 185.893  Volume: 331.75
  Hydrophobic surface: 445.235  Hydrophilic surface: 141.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.