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CHEMDIV-ZINC03048006

 MMsINC code: MMs00907997
Type: Neutral
Formula: C21H21FN2O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(oc(C(=O)Nc3ccc(F)cc3)c2C)cc1
InChI:   InChI=1/C21H21FN2O4S/c1-14-18-13-17(29(26,27)24-11-3-2-4-12-24)9-10-19(18)28-20(14)21(25)23-16-7-5-15(22)6-8-16/h5-10,13H,2-4,11-12H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=59.2149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.473 g/mol  logS: -6.07628  SlogP: 4.30722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431156  Sterimol/B1: 2.31902  Sterimol/B2: 2.82986  Sterimol/B3: 5.26805
  Sterimol/B4: 6.91295  Sterimol/L: 20.5297 
 
 Surface and Volume Properties
  Accessible surface: 658.846  Positive charged surface: 392.529  Negative charged surface: 260.809  Volume: 368.625
  Hydrophobic surface: 562.555  Hydrophilic surface: 96.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.