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COMGENEX-ZINC00327976

 MMsINC code: MMs01123641
Type: Neutral
Formula: C14H16F3NOS
SMILES:   S1CCN(C(=O)CCC)C1c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C14H16F3NOS/c1-2-3-12(19)18-8-9-20-13(18)10-4-6-11(7-5-10)14(15,16)17/h4-7,13H,2-3,8-9H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7323 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: 0.122579  Sterimol/B1: 2.44657  Sterimol/B2: 3.41913  Sterimol/B3: 3.75947
  Sterimol/B4: 7.96061  Sterimol/L: 13.9108 
 
 Surface and Volume Properties
  Accessible surface: 505.178  Positive charged surface: 271.984  Negative charged surface: 233.194  Volume: 262.5
  Hydrophobic surface: 317.209  Hydrophilic surface: 187.969
 
 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.