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MAYBRIDGE-ZINC00144976

 MMsINC code: MMs02140384
Type: Neutral
Formula: C13H17NS2
SMILES:   S1CCN=C1SCc1c(cc(cc1C)C)C
InChI:   InChI=1/C13H17NS2/c1-9-6-10(2)12(11(3)7-9)8-16-13-14-4-5-15-13/h6-7H,4-5,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.418 g/mol  logS: -5.45084  SlogP: 4.21426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436283  Sterimol/B1: 3.00667  Sterimol/B2: 3.83774  Sterimol/B3: 4.74612
  Sterimol/B4: 4.74731  Sterimol/L: 14.9516 
 
 Surface and Volume Properties
  Accessible surface: 484.194  Positive charged surface: 300.428  Negative charged surface: 183.766  Volume: 253.125
  Hydrophobic surface: 395.644  Hydrophilic surface: 88.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.