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ENAMINE-ZINC03440557

 MMsINC code: MMs01443790
Type: Neutral
Formula: C21H25FN2O4S
SMILES:   S(=O)(=O)(N(CCCOC)CC(=O)NCc1ccc(F)cc1)\C=C\c1ccccc1
InChI:   InChI=1/C21H25FN2O4S/c1-28-14-5-13-24(29(26,27)15-12-18-6-3-2-4-7-18)17-21(25)23-16-19-8-10-20(22)11-9-19/h2-4,6-12,15H,5,13-14,16-17H2,1H3,(H,23,25)/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.505 g/mol  logS: -4.09491  SlogP: 3.0475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823203  Sterimol/B1: 2.10892  Sterimol/B2: 2.48391  Sterimol/B3: 6.24042
  Sterimol/B4: 12.621  Sterimol/L: 18.3558 
 
 Surface and Volume Properties
  Accessible surface: 737.559  Positive charged surface: 439.069  Negative charged surface: 298.49  Volume: 393.25
  Hydrophobic surface: 629.274  Hydrophilic surface: 108.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.