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ENAMINE-ZINC03459656

 MMsINC code: MMs01456426
Type: Neutral
Formula: C14H16N2OS
SMILES:   s1c(cnc1NC(=O)CC(C)c1ccccc1)C
InChI:   InChI=1/C14H16N2OS/c1-10(12-6-4-3-5-7-12)8-13(17)16-14-15-9-11(2)18-14/h3-7,9-10H,8H2,1-2H3,(H,15,16,17)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -3.59824  SlogP: 3.58382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522024  Sterimol/B1: 3.2867  Sterimol/B2: 3.51303  Sterimol/B3: 3.84711
  Sterimol/B4: 3.90667  Sterimol/L: 17.1688 
 
 Surface and Volume Properties
  Accessible surface: 507.477  Positive charged surface: 311.171  Negative charged surface: 196.306  Volume: 253.625
  Hydrophobic surface: 428.717  Hydrophilic surface: 78.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.