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COMGENEX-ZINC06687952

 MMsINC code: MMs01182592
Type: Neutral
Formula: C13H17FN2OS
SMILES:   S1C(C)C(=O)N(CCNC)C1c1ccc(F)cc1
InChI:   InChI=1/C13H17FN2OS/c1-9-12(17)16(8-7-15-2)13(18-9)10-3-5-11(14)6-4-10/h3-6,9,13,15H,7-8H2,1-2H3/t9-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.356 g/mol  logS: -2.8356  SlogP: 2.1031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217144  Sterimol/B1: 3.48847  Sterimol/B2: 4.14715  Sterimol/B3: 4.2386
  Sterimol/B4: 6.1518  Sterimol/L: 12.2434 
 
 Surface and Volume Properties
  Accessible surface: 479.08  Positive charged surface: 309.752  Negative charged surface: 169.328  Volume: 251.5
  Hydrophobic surface: 366.068  Hydrophilic surface: 113.012
 
 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


MMs01182593
COMGENEX-ZINC06687952