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ENAMINE-ZINC02664072

 MMsINC code: MMs01284112
Type: Neutral
Formula: C19H24FNO2S
SMILES:   S(C)c1ccc(cc1)CN(CC(O)COCc1ccccc1F)C
InChI:   InChI=1/C19H24FNO2S/c1-21(11-15-7-9-18(24-2)10-8-15)12-17(22)14-23-13-16-5-3-4-6-19(16)20/h3-10,17,22H,11-14H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.47 g/mol  logS: -4.28071  SlogP: 4.0899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233962  Sterimol/B1: 2.14227  Sterimol/B2: 3.01026  Sterimol/B3: 3.75828
  Sterimol/B4: 7.47165  Sterimol/L: 20.9697 
 
 Surface and Volume Properties
  Accessible surface: 647.273  Positive charged surface: 400.79  Negative charged surface: 246.484  Volume: 343.375
  Hydrophobic surface: 554.103  Hydrophilic surface: 93.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01284113
ENAMINE-ZINC02664072