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ENAMINE-ZINC05556631

 MMsINC code: MMs01621229
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1c2N=CN(CC(=O)NCC(C)C)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C18H19N3O2S/c1-12(2)9-19-16(22)10-21-11-20-17-14(18(21)23)8-15(24-17)13-6-4-3-5-7-13/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -5.24525  SlogP: 3.3029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367054  Sterimol/B1: 2.27885  Sterimol/B2: 3.673  Sterimol/B3: 4.96081
  Sterimol/B4: 5.89773  Sterimol/L: 19.7589 
 
 Surface and Volume Properties
  Accessible surface: 611.7  Positive charged surface: 356.485  Negative charged surface: 255.215  Volume: 323.5
  Hydrophobic surface: 457.226  Hydrophilic surface: 154.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.