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IFLAB-ZINC04139529

MMsINC code: MMs02021822

Type: Neutral
Formula: C17H21FN2O3S2
SMILES:   s1cccc1C(N1CCOCC1)C(NS(=O)(=O)c1ccc(F)cc1)C
InChI:   InChI=1/C17H21FN2O3S2/c1-13(19-25(21,22)15-6-4-14(18)5-7-15)17(16-3-2-12-24-16)20-8-10-23-11-9-20/h2-7,12-13,17,19H,8-11H2,1H3/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.8495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.496 g/mol  logS: -3.60899  SlogP: 2.723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149827  Sterimol/B1: 2.5299  Sterimol/B2: 5.4217  Sterimol/B3: 5.95729
  Sterimol/B4: 6.49609  Sterimol/L: 15.2443 
 
 Surface and Volume Properties
  Accessible surface: 570.364  Positive charged surface: 327.453  Negative charged surface: 242.911  Volume: 335.875
  Hydrophobic surface: 487.962  Hydrophilic surface: 82.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02021823
IFLAB-ZINC04139529