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CHEMDIV-ZINC06919283

 MMsINC code: MMs01062813
Type: Neutral
Formula: C18H27FN2O3S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C(=O)NC(CC)C)c(F)cc1
InChI:   InChI=1/C18H27FN2O3S/c1-5-14(4)20-18(22)16-9-15(6-7-17(16)19)25(23,24)21-10-12(2)8-13(3)11-21/h6-7,9,12-14H,5,8,10-11H2,1-4H3,(H,20,22)/t12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.489 g/mol  logS: -3.75343  SlogP: 3.0206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104871  Sterimol/B1: 2.22294  Sterimol/B2: 4.1326  Sterimol/B3: 6.05855
  Sterimol/B4: 7.62821  Sterimol/L: 14.9725 
 
 Surface and Volume Properties
  Accessible surface: 622.416  Positive charged surface: 399.687  Negative charged surface: 222.729  Volume: 349.5
  Hydrophobic surface: 466.358  Hydrophilic surface: 156.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.