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COMGENEX-ZINC04716913

 MMsINC code: MMs01154605
Type: Neutral
Formula: C17H21FN2O2S
SMILES:   s1cccc1CN(Cc1ccc(F)cc1)C(=O)CNCCOC
InChI:   InChI=1/C17H21FN2O2S/c1-22-9-8-19-11-17(21)20(13-16-3-2-10-23-16)12-14-4-6-15(18)7-5-14/h2-7,10,19H,8-9,11-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.431 g/mol  logS: -3.20415  SlogP: 3.1848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830116  Sterimol/B1: 2.58683  Sterimol/B2: 4.67677  Sterimol/B3: 4.78338
  Sterimol/B4: 8.58789  Sterimol/L: 15.7713 
 
 Surface and Volume Properties
  Accessible surface: 600.986  Positive charged surface: 384.379  Negative charged surface: 216.606  Volume: 323.625
  Hydrophobic surface: 543.74  Hydrophilic surface: 57.246
 
 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.