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IFLAB-ZINC04519631

MMsINC code: MMs02058741

Type: Neutral
Formula: C17H20FNO3S2
SMILES:   s1cccc1C(S(=O)(=O)c1ccc(F)cc1)CNC(=O)CC(C)C
InChI:   InChI=1/C17H20FNO3S2/c1-12(2)10-17(20)19-11-16(15-4-3-9-23-15)24(21,22)14-7-5-13(18)6-8-14/h3-9,12,16H,10-11H2,1-2H3,(H,19,20)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.9639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.481 g/mol  logS: -4.80726  SlogP: 3.66  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638749  Sterimol/B1: 2.77513  Sterimol/B2: 4.89049  Sterimol/B3: 5.17525
  Sterimol/B4: 5.84001  Sterimol/L: 16.8429 
 
 Surface and Volume Properties
  Accessible surface: 597.208  Positive charged surface: 327.91  Negative charged surface: 269.299  Volume: 329.125
  Hydrophobic surface: 481.124  Hydrophilic surface: 116.084
 
 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: no related molecules available.