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CHEMBRIDGE-ZINC00110196

 MMsINC code: MMs00588707
Type: Neutral
Formula: C16H20N2OS2
SMILES:   s1c2c(nc1SCCC(=O)NC1CCCCC1)cccc2
InChI:   InChI=1/C16H20N2OS2/c19-15(17-12-6-2-1-3-7-12)10-11-20-16-18-13-8-4-5-9-14(13)21-16/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.481 g/mol  logS: -5.21876  SlogP: 4.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236522  Sterimol/B1: 3.26303  Sterimol/B2: 3.28448  Sterimol/B3: 3.88598
  Sterimol/B4: 4.6821  Sterimol/L: 19.5161 
 
 Surface and Volume Properties
  Accessible surface: 587.314  Positive charged surface: 363.61  Negative charged surface: 223.704  Volume: 305.5
  Hydrophobic surface: 473.601  Hydrophilic surface: 113.713
 
 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.