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CHEMBRIDGE-ZINC00103238

 MMsINC code: MMs00588265
Type: Neutral
Formula: C16H20N2OS
SMILES:   s1c2c(nc1NC(=O)CCC1CCCCC1)cccc2
InChI:   InChI=1/C16H20N2OS/c19-15(11-10-12-6-2-1-3-7-12)18-16-17-13-8-4-5-9-14(13)20-16/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -6.07223  SlogP: 4.5953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227594  Sterimol/B1: 3.01928  Sterimol/B2: 3.10031  Sterimol/B3: 3.28527
  Sterimol/B4: 4.48515  Sterimol/L: 18.5105 
 
 Surface and Volume Properties
  Accessible surface: 545.873  Positive charged surface: 364.172  Negative charged surface: 181.701  Volume: 283.375
  Hydrophobic surface: 462.101  Hydrophilic surface: 83.772
 
 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.