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COMGENEX-ZINC05099909

 MMsINC code: MMs01175404
Type: Neutral
Formula: C14H13FN2O2S
SMILES:   S1CCN(C(=O)Nc2ccccc2F)C1c1occc1
InChI:   InChI=1/C14H13FN2O2S/c15-10-4-1-2-5-11(10)16-14(18)17-7-9-20-13(17)12-6-3-8-19-12/h1-6,8,13H,7,9H2,(H,16,18)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.334 g/mol  logS: -4.1581  SlogP: 3.7937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951811  Sterimol/B1: 2.13896  Sterimol/B2: 4.45092  Sterimol/B3: 4.67372
  Sterimol/B4: 6.43606  Sterimol/L: 13.1799 
 
 Surface and Volume Properties
  Accessible surface: 499.559  Positive charged surface: 277.036  Negative charged surface: 222.523  Volume: 257
  Hydrophobic surface: 434.448  Hydrophilic surface: 65.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.