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ENAMINE-ZINC05017472

 MMsINC code: MMs01575227
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1c2N=CN(CC(=O)NC3CC3)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C18H17N3O2S/c1-11-15(12-5-3-2-4-6-12)16-17(24-11)19-10-21(18(16)23)9-14(22)20-13-7-8-13/h2-6,10,13H,7-9H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -5.41147  SlogP: 3.11772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068661  Sterimol/B1: 2.53194  Sterimol/B2: 4.20113  Sterimol/B3: 4.53527
  Sterimol/B4: 7.11782  Sterimol/L: 15.8151 
 
 Surface and Volume Properties
  Accessible surface: 590.905  Positive charged surface: 352.572  Negative charged surface: 238.333  Volume: 316.875
  Hydrophobic surface: 442.797  Hydrophilic surface: 148.108
 
 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.