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COMGENEX-ZINC05100551

 MMsINC code: MMs01175696
Type: Neutral
Formula: C17H23FN2O2S
SMILES:   S1CC(N(C(=O)CC)C1c1cc(F)ccc1)C(=O)NCCCC
InChI:   InChI=1/C17H23FN2O2S/c1-3-5-9-19-16(22)14-11-23-17(20(14)15(21)4-2)12-7-6-8-13(18)10-12/h6-8,10,14,17H,3-5,9,11H2,1-2H3,(H,19,22)/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.447 g/mol  logS: -4.16735  SlogP: 3.1901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148121  Sterimol/B1: 3.79634  Sterimol/B2: 5.14433  Sterimol/B3: 5.46902
  Sterimol/B4: 5.50104  Sterimol/L: 15.6743 
 
 Surface and Volume Properties
  Accessible surface: 587.869  Positive charged surface: 384.957  Negative charged surface: 202.912  Volume: 319.875
  Hydrophobic surface: 462.956  Hydrophilic surface: 124.913
 
 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: no related molecules available.