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ENAMINE-ZINC05029570

 MMsINC code: MMs01577381
Type: Neutral
Formula: C18H16N6O2S
SMILES:   S(C(C(=O)Nc1ccc(cc1)C#N)C)c1nnnn1-c1ccc(OC)cc1
InChI:   InChI=1/C18H16N6O2S/c1-12(17(25)20-14-5-3-13(11-19)4-6-14)27-18-21-22-23-24(18)15-7-9-16(26-2)10-8-15/h3-10,12H,1-2H3,(H,20,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=121.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.432 g/mol  logS: -5.40142  SlogP: 2.66188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338778  Sterimol/B1: 2.37463  Sterimol/B2: 3.42713  Sterimol/B3: 4.61781
  Sterimol/B4: 8.31165  Sterimol/L: 18.2991 
 
 Surface and Volume Properties
  Accessible surface: 644.218  Positive charged surface: 341.531  Negative charged surface: 269.484  Volume: 342.375
  Hydrophobic surface: 440.221  Hydrophilic surface: 203.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.