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CHEMBRIDGE-ZINC00459999

 MMsINC code: MMs00622497
Type: Neutral
Formula: C14H17N3OS2
SMILES:   s1c(nnc1SCc1c(cc(cc1C)C)C)NC(=O)C
InChI:   InChI=1/C14H17N3OS2/c1-8-5-9(2)12(10(3)6-8)7-19-14-17-16-13(20-14)15-11(4)18/h5-6H,7H2,1-4H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.442 g/mol  logS: -6.34534  SlogP: 3.98046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271301  Sterimol/B1: 3.47053  Sterimol/B2: 3.93224  Sterimol/B3: 4.74621
  Sterimol/B4: 4.74722  Sterimol/L: 18.2979 
 
 Surface and Volume Properties
  Accessible surface: 551.177  Positive charged surface: 295.29  Negative charged surface: 255.887  Volume: 287.125
  Hydrophobic surface: 419.441  Hydrophilic surface: 131.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.