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COMGENEX-ZINC06687802

 MMsINC code: MMs01182285
Type: Neutral
Formula: C14H19FN2OS
SMILES:   S1CC(=O)N(CCNC(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/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.383 g/mol  logS: -3.16281  SlogP: 2.4932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202866  Sterimol/B1: 3.53305  Sterimol/B2: 4.43283  Sterimol/B3: 5.49853
  Sterimol/B4: 5.53878  Sterimol/L: 12.4728 
 
 Surface and Volume Properties
  Accessible surface: 494.576  Positive charged surface: 309.474  Negative charged surface: 185.102  Volume: 270.375
  Hydrophobic surface: 369.829  Hydrophilic surface: 124.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01182286
COMGENEX-ZINC06687802