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ENAMINE-ZINC05499659

 MMsINC code: MMs01617278
Type: Neutral
Formula: C14H16N2OS
SMILES:   s1c2c(nc1NC(=O)C1(CCCC1)C)cccc2
InChI:   InChI=1/C14H16N2OS/c1-14(8-4-5-9-14)12(17)16-13-15-10-6-2-3-7-11(10)18-13/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -4.41489  SlogP: 3.8151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720242  Sterimol/B1: 2.30437  Sterimol/B2: 2.50605  Sterimol/B3: 5.20355
  Sterimol/B4: 5.47993  Sterimol/L: 15.081 
 
 Surface and Volume Properties
  Accessible surface: 478.532  Positive charged surface: 295.691  Negative charged surface: 182.841  Volume: 248
  Hydrophobic surface: 401.865  Hydrophilic surface: 76.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.