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CHEMBRIDGE-ZINC00174929

 MMsINC code: MMs00593040
Type: Neutral
Formula: C14H16N2OS
SMILES:   s1c2c(nc1NC(=O)C1CCCCC1)cccc2
InChI:   InChI=1/C14H16N2OS/c17-13(10-6-2-1-3-7-10)16-14-15-11-8-4-5-9-12(11)18-14/h4-5,8-10H,1-3,6-7H2,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -4.72834  SlogP: 3.8151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277482  Sterimol/B1: 2.97576  Sterimol/B2: 3.05025  Sterimol/B3: 3.18065
  Sterimol/B4: 4.60457  Sterimol/L: 16.0929 
 
 Surface and Volume Properties
  Accessible surface: 485.156  Positive charged surface: 311.76  Negative charged surface: 173.395  Volume: 249.375
  Hydrophobic surface: 413.089  Hydrophilic surface: 72.067
 
 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.