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ENAMINE-ZINC06648063

 MMsINC code: MMs01689788
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1cc(c2c1N=C(NC2=O)C(N1CCCC1)C)-c1ccccc1
InChI:   InChI=1/C18H19N3OS/c1-12(21-9-5-6-10-21)16-19-17(22)15-14(11-23-18(15)20-16)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,19,20,22)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -5.36032  SlogP: 3.6728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351759  Sterimol/B1: 2.17353  Sterimol/B2: 3.02122  Sterimol/B3: 3.52887
  Sterimol/B4: 7.27437  Sterimol/L: 17.058 
 
 Surface and Volume Properties
  Accessible surface: 560.259  Positive charged surface: 341.683  Negative charged surface: 218.576  Volume: 309.625
  Hydrophobic surface: 485.058  Hydrophilic surface: 75.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01689789
ENAMINE-ZINC06648063