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MAYBRIDGE-ZINC04324063

 MMsINC code: MMs02166301
Type: Neutral
Formula: C12H13F3N2O3S3
SMILES:   S1CCSCC1/C(=N/OS(=O)(=O)c1ccc(cc1)C(F)(F)F)/N
InChI:   InChI=1/C12H13F3N2O3S3/c13-12(14,15)8-1-3-9(4-2-8)23(18,19)20-17-11(16)10-7-21-5-6-22-10/h1-4,10H,5-7H2,(H2,16,17)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.439 g/mol  logS: -5.33275  SlogP: 2.843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770913  Sterimol/B1: 2.51915  Sterimol/B2: 4.79632  Sterimol/B3: 5.03327
  Sterimol/B4: 5.36527  Sterimol/L: 15.2119 
 
 Surface and Volume Properties
  Accessible surface: 566.517  Positive charged surface: 251.418  Negative charged surface: 315.1  Volume: 289.125
  Hydrophobic surface: 264.249  Hydrophilic surface: 302.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.