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COMGENEX-ZINC06727616

 MMsINC code: MMs01195771
Type: Neutral
Formula: C14H19FN2OS
SMILES:   S1C(CC)C(=O)N(CCNC)C1c1ccc(F)cc1
InChI:   InChI=1/C14H19FN2OS/c1-3-12-13(18)17(9-8-16-2)14(19-12)10-4-6-11(15)7-5-10/h4-7,12,14,16H,3,8-9H2,1-2H3/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.383 g/mol  logS: -3.03737  SlogP: 2.4932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160725  Sterimol/B1: 3.49892  Sterimol/B2: 4.3411  Sterimol/B3: 4.42749
  Sterimol/B4: 5.69885  Sterimol/L: 13.8189 
 
 Surface and Volume Properties
  Accessible surface: 504.524  Positive charged surface: 332.11  Negative charged surface: 172.414  Volume: 268.625
  Hydrophobic surface: 397.254  Hydrophilic surface: 107.27
 
 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


MMs01195772
COMGENEX-ZINC06727616