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ENAMINE-ZINC03495895

 MMsINC code: MMs01473850
Type: Neutral
Formula: C17H20N2O3S2
SMILES:   s1c2c(nc1SCC(OCC(=O)NC1CCCCC1)=O)cccc2
InChI:   InChI=1/C17H20N2O3S2/c20-15(18-12-6-2-1-3-7-12)10-22-16(21)11-23-17-19-13-8-4-5-9-14(13)24-17/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.49 g/mol  logS: -5.74501  SlogP: 3.3805  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0161022  Sterimol/B1: 3.24743  Sterimol/B2: 3.26889  Sterimol/B3: 3.93705
  Sterimol/B4: 4.77545  Sterimol/L: 22.0153 
 
 Surface and Volume Properties
  Accessible surface: 640.554  Positive charged surface: 393.204  Negative charged surface: 247.35  Volume: 329.75
  Hydrophobic surface: 480.945  Hydrophilic surface: 159.609
 
 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.