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COMGENEX-ZINC04382593

 MMsINC code: MMs01135934
Type: Neutral
Formula: C16H15FN2OS2
SMILES:   s1cccc1Cn1c(cnc1SCc1cc(F)ccc1)CO
InChI:   InChI=1/C16H15FN2OS2/c17-13-4-1-3-12(7-13)11-22-16-18-8-14(10-20)19(16)9-15-5-2-6-21-15/h1-8,20H,9-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.439 g/mol  logS: -5.06764  SlogP: 4.7158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690346  Sterimol/B1: 2.67183  Sterimol/B2: 4.15073  Sterimol/B3: 4.25106
  Sterimol/B4: 6.7516  Sterimol/L: 15.4189 
 
 Surface and Volume Properties
  Accessible surface: 562.433  Positive charged surface: 321.196  Negative charged surface: 241.236  Volume: 303.125
  Hydrophobic surface: 455.725  Hydrophilic surface: 106.708
 
 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.