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COMGENEX-ZINC06727615

 MMsINC code: MMs01195770
Type: Ionized
Formula: C14H20FN2OS+
SMILES:   S1C(CC)C(=O)N(CC[NH2+]C)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/p+1/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8734 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: 0.14314  Sterimol/B1: 2.5465  Sterimol/B2: 3.52355  Sterimol/B3: 4.17804
  Sterimol/B4: 10.2779  Sterimol/L: 13.1835 
 
 Surface and Volume Properties
  Accessible surface: 529.515  Positive charged surface: 358.675  Negative charged surface: 170.84  Volume: 276.5
  Hydrophobic surface: 390.737  Hydrophilic surface: 138.778
 
 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:


MMs01195769
COMGENEX-ZINC06727615