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ENAMINE-ZINC05557893

 MMsINC code: MMs01621505
Type: Neutral
Formula: C17H22N2OS2
SMILES:   s1c2c(nc1SCCCC(=O)NC1CCCCC1)cccc2
InChI:   InChI=1/C17H22N2OS2/c20-16(18-13-7-2-1-3-8-13)11-6-12-21-17-19-14-9-4-5-10-15(14)22-17/h4-5,9-10,13H,1-3,6-8,11-12H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.508 g/mol  logS: -5.42053  SlogP: 4.6175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197685  Sterimol/B1: 3.19362  Sterimol/B2: 3.21363  Sterimol/B3: 3.83943
  Sterimol/B4: 4.1671  Sterimol/L: 21.3595 
 
 Surface and Volume Properties
  Accessible surface: 618.405  Positive charged surface: 393.353  Negative charged surface: 225.052  Volume: 321.5
  Hydrophobic surface: 503.706  Hydrophilic surface: 114.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.