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ENAMINE-ZINC04501088

 MMsINC code: MMs01543555
Type: Neutral
Formula: C16H20N4OS
SMILES:   S(C(C(=O)N1CCCC1)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C16H20N4OS/c1-12-7-3-4-8-14(12)20-11-17-18-16(20)22-13(2)15(21)19-9-5-6-10-19/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.429 g/mol  logS: -4.43103  SlogP: 2.67872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919591  Sterimol/B1: 2.33941  Sterimol/B2: 3.64257  Sterimol/B3: 5.41982
  Sterimol/B4: 5.98694  Sterimol/L: 15.9517 
 
 Surface and Volume Properties
  Accessible surface: 553.389  Positive charged surface: 350.377  Negative charged surface: 203.012  Volume: 305.75
  Hydrophobic surface: 450.095  Hydrophilic surface: 103.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.