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ENAMINE-ZINC05101435

 MMsINC code: MMs01585430
Type: Neutral
Formula: C18H24N2O3S2
SMILES:   s1cc(nc1SCC(=O)NCCc1cc(OCC)c(OCC)cc1)C
InChI:   InChI=1/C18H24N2O3S2/c1-4-22-15-7-6-14(10-16(15)23-5-2)8-9-19-17(21)12-25-18-20-13(3)11-24-18/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.533 g/mol  logS: -4.94816  SlogP: 3.69989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269218  Sterimol/B1: 2.48652  Sterimol/B2: 2.62893  Sterimol/B3: 4.39231
  Sterimol/B4: 8.51259  Sterimol/L: 22.6362 
 
 Surface and Volume Properties
  Accessible surface: 717.298  Positive charged surface: 457.13  Negative charged surface: 260.169  Volume: 361
  Hydrophobic surface: 543.434  Hydrophilic surface: 173.864
 
 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.