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ENAMINE-ZINC03318161

 MMsINC code: MMs01368395
Type: Neutral
Formula: C19H18N4OS
SMILES:   S(CC#N)c1nnc(n1CCc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H18N4OS/c1-24-17-9-7-16(8-10-17)18-21-22-19(25-14-12-20)23(18)13-11-15-5-3-2-4-6-15/h2-10H,11,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -6.44331  SlogP: 4.07845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229119  Sterimol/B1: 2.61437  Sterimol/B2: 3.03562  Sterimol/B3: 6.00498
  Sterimol/B4: 7.55594  Sterimol/L: 17.4058 
 
 Surface and Volume Properties
  Accessible surface: 607.745  Positive charged surface: 349.661  Negative charged surface: 258.084  Volume: 336.25
  Hydrophobic surface: 443.039  Hydrophilic surface: 164.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.