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COMGENEX-ZINC06687949

 MMsINC code: MMs01182587
Type: Ionized
Formula: C14H20FN2OS+
SMILES:   S1C(C)C(=O)N(CCC[NH2+]C)C1c1cc(F)ccc1
InChI:   InChI=1/C14H19FN2OS/c1-10-13(18)17(8-4-7-16-2)14(19-10)11-5-3-6-12(15)9-11/h3,5-6,9-10,14,16H,4,7-8H2,1-2H3/p+1/t10-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.391 g/mol  logS: -3.01298  SlogP: 1.467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114341  Sterimol/B1: 2.36303  Sterimol/B2: 3.38601  Sterimol/B3: 4.1362
  Sterimol/B4: 9.06164  Sterimol/L: 13.691 
 
 Surface and Volume Properties
  Accessible surface: 526.842  Positive charged surface: 349.69  Negative charged surface: 177.153  Volume: 275.875
  Hydrophobic surface: 373.568  Hydrophilic surface: 153.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01182586
COMGENEX-ZINC06687949