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COMGENEX-ZINC06696591

MMsINC code: MMs01188374

Type: Neutral
Formula: C17H24FN3O2S
SMILES:   S1C(C)C(=O)N(CCN(C(=O)NC(C)C)C)C1c1ccccc1F
InChI:   InChI=1/C17H24FN3O2S/c1-11(2)19-17(23)20(4)9-10-21-15(22)12(3)24-16(21)13-7-5-6-8-14(13)18/h5-8,11-12,16H,9-10H2,1-4H3,(H,19,23)/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -3.63088  SlogP: 2.9335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111789  Sterimol/B1: 3.17053  Sterimol/B2: 3.91675  Sterimol/B3: 4.25114
  Sterimol/B4: 8.36652  Sterimol/L: 15.79 
 
 Surface and Volume Properties
  Accessible surface: 613.289  Positive charged surface: 396.881  Negative charged surface: 216.408  Volume: 334.625
  Hydrophobic surface: 470.103  Hydrophilic surface: 143.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.