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IFLAB-ZINC04554045

 MMsINC code: MMs02058967
Type: Neutral
Formula: C20H24FN3O3S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)Nc1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C20H24FN3O3S/c21-16-9-11-19(12-10-16)28(26,27)24-15-5-4-8-18(24)13-14-22-20(25)23-17-6-2-1-3-7-17/h1-3,6-7,9-12,18H,4-5,8,13-15H2,(H2,22,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -4.38699  SlogP: 3.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872698  Sterimol/B1: 3.30949  Sterimol/B2: 5.07982  Sterimol/B3: 5.14929
  Sterimol/B4: 6.21649  Sterimol/L: 17.2533 
 
 Surface and Volume Properties
  Accessible surface: 646.467  Positive charged surface: 382.937  Negative charged surface: 263.53  Volume: 365.875
  Hydrophobic surface: 531.91  Hydrophilic surface: 114.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.