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ENAMINE-ZINC03490914

 MMsINC code: MMs01471210
Type: Neutral
Formula: C17H22N4O2S2
SMILES:   s1c(nnc1SCC(=O)N1CC(OC(C1)C)C)NCc1ccccc1
InChI:   InChI=1/C17H22N4O2S2/c1-12-9-21(10-13(2)23-12)15(22)11-24-17-20-19-16(25-17)18-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,18,19)/t12-,13+

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Potential Energy
Epot(MMFF94)=65.2112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.521 g/mol  logS: -5.52307  SlogP: 3.1445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246835  Sterimol/B1: 3.24192  Sterimol/B2: 4.04324  Sterimol/B3: 4.05893
  Sterimol/B4: 5.69851  Sterimol/L: 22.0905 
 
 Surface and Volume Properties
  Accessible surface: 671.731  Positive charged surface: 401.699  Negative charged surface: 270.032  Volume: 351.375
  Hydrophobic surface: 477.797  Hydrophilic surface: 193.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.