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COMGENEX-ZINC06687802

 MMsINC code: MMs01182286
Type: Ionized
Formula: C14H20FN2OS+
SMILES:   S1CC(=O)N(CC[NH2+]C(C)C)C1c1ccccc1F
InChI:   InChI=1/C14H19FN2OS/c1-10(2)16-7-8-17-13(18)9-19-14(17)11-5-3-4-6-12(11)15/h3-6,10,14,16H,7-9H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.391 g/mol  logS: -3.13842  SlogP: 1.467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204333  Sterimol/B1: 3.34392  Sterimol/B2: 4.79461  Sterimol/B3: 4.93633
  Sterimol/B4: 6.19148  Sterimol/L: 12.7698 
 
 Surface and Volume Properties
  Accessible surface: 506.256  Positive charged surface: 317.224  Negative charged surface: 189.032  Volume: 276.5
  Hydrophobic surface: 368.327  Hydrophilic surface: 137.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01182285
COMGENEX-ZINC06687802