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ENAMINE-ZINC04501049

 MMsINC code: MMs01543516
Type: Neutral
Formula: C16H22N4OS
SMILES:   S(CC(=O)NC(CCC)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C16H22N4OS/c1-4-7-13(3)18-15(21)10-22-16-19-17-11-20(16)14-9-6-5-8-12(14)2/h5-6,8-9,11,13H,4,7,10H2,1-3H3,(H,18,21)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.445 g/mol  logS: -5.02884  SlogP: 2.97262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947594  Sterimol/B1: 2.87548  Sterimol/B2: 3.40307  Sterimol/B3: 5.08254
  Sterimol/B4: 6.07457  Sterimol/L: 17.0223 
 
 Surface and Volume Properties
  Accessible surface: 600.93  Positive charged surface: 382.635  Negative charged surface: 218.294  Volume: 315
  Hydrophobic surface: 455.204  Hydrophilic surface: 145.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.