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ENAMINE-ZINC06602873

 MMsINC code: MMs01684099
Type: Neutral
Formula: C17H19N3O2S2
SMILES:   s1cc(nc1NC(=O)c1ccccc1SCC(=O)N1CCCC1)C
InChI:   InChI=1/C17H19N3O2S2/c1-12-10-24-17(18-12)19-16(22)13-6-2-3-7-14(13)23-11-15(21)20-8-4-5-9-20/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.49 g/mol  logS: -4.77999  SlogP: 3.41832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103346  Sterimol/B1: 2.66977  Sterimol/B2: 3.01029  Sterimol/B3: 3.47946
  Sterimol/B4: 8.22554  Sterimol/L: 18.9519 
 
 Surface and Volume Properties
  Accessible surface: 623.198  Positive charged surface: 386.827  Negative charged surface: 236.37  Volume: 330.75
  Hydrophobic surface: 506.155  Hydrophilic surface: 117.043
 
 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.