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ENAMINE-ZINC05256490

 MMsINC code: MMs01602300
Type: Neutral
Formula: C21H25FN2O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)Cc2ccccc2F)ccc1OCC
InChI:   InChI=1/C21H25FN2O4S/c1-2-28-19-11-10-17(23-21(25)14-16-8-4-5-9-18(16)22)15-20(19)29(26,27)24-12-6-3-7-13-24/h4-5,8-11,15H,2-3,6-7,12-14H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.505 g/mol  logS: -4.75662  SlogP: 3.58017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078385  Sterimol/B1: 2.441  Sterimol/B2: 3.44115  Sterimol/B3: 4.78735
  Sterimol/B4: 9.12637  Sterimol/L: 17.8796 
 
 Surface and Volume Properties
  Accessible surface: 672.998  Positive charged surface: 425.212  Negative charged surface: 247.786  Volume: 382.375
  Hydrophobic surface: 562.449  Hydrophilic surface: 110.549
 
 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.