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ENAMINE-ZINC02679956

 MMsINC code: MMs01285442
Type: Neutral
Formula: C18H18N2O2S2
SMILES:   s1c2c(nc1SCc1ccc(cc1)C(=O)NCCCO)cccc2
InChI:   InChI=1/C18H18N2O2S2/c21-11-3-10-19-17(22)14-8-6-13(7-9-14)12-23-18-20-15-4-1-2-5-16(15)24-18/h1-2,4-9,21H,3,10-12H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -5.60639  SlogP: 3.9672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225834  Sterimol/B1: 2.97845  Sterimol/B2: 3.23456  Sterimol/B3: 4.49137
  Sterimol/B4: 5.3905  Sterimol/L: 22.5606 
 
 Surface and Volume Properties
  Accessible surface: 639.471  Positive charged surface: 369.273  Negative charged surface: 270.199  Volume: 332.75
  Hydrophobic surface: 469.535  Hydrophilic surface: 169.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.