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COMGENEX-ZINC04374777

 MMsINC code: MMs01133702
Type: Neutral
Formula: C14H16F3NOS
SMILES:   S1CCN(C(=O)CCC)C1c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C14H16F3NOS/c1-2-4-12(19)18-7-8-20-13(18)10-5-3-6-11(9-10)14(15,16)17/h3,5-6,9,13H,2,4,7-8H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.348 g/mol  logS: -4.22737  SlogP: 4.4865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126027  Sterimol/B1: 2.47422  Sterimol/B2: 3.42487  Sterimol/B3: 4.35498
  Sterimol/B4: 7.78704  Sterimol/L: 13.9923 
 
 Surface and Volume Properties
  Accessible surface: 507.069  Positive charged surface: 272.17  Negative charged surface: 234.899  Volume: 265.5
  Hydrophobic surface: 322.088  Hydrophilic surface: 184.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.