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ENAMINE-ZINC03524202

 MMsINC code: MMs01490824
Type: Neutral
Formula: C14H17N3O2S2
SMILES:   s1c(nnc1SCC)NC(=O)CCc1ccccc1OC
InChI:   InChI=1/C14H17N3O2S2/c1-3-20-14-17-16-13(21-14)15-12(18)9-8-10-6-4-5-7-11(10)19-2/h4-7H,3,8-9H2,1-2H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.441 g/mol  logS: -5.2372  SlogP: 3.22997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312733  Sterimol/B1: 2.5128  Sterimol/B2: 4.67795  Sterimol/B3: 5.00772
  Sterimol/B4: 5.00819  Sterimol/L: 19.5194 
 
 Surface and Volume Properties
  Accessible surface: 590.08  Positive charged surface: 360.714  Negative charged surface: 229.366  Volume: 294.75
  Hydrophobic surface: 428.923  Hydrophilic surface: 161.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.