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ENAMINE-ZINC03453820

 MMsINC code: MMs01452545
Type: Neutral
Formula: C21H23FN2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(OCC(=O)Nc2ccc(F)cc2)=O)c(cc1)C
InChI:   InChI=1/C21H23FN2O5S/c1-15-5-10-18(30(27,28)24-11-3-2-4-12-24)13-19(15)21(26)29-14-20(25)23-17-8-6-16(22)7-9-17/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=82.9757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.488 g/mol  logS: -5.19965  SlogP: 3.10422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374013  Sterimol/B1: 2.1329  Sterimol/B2: 2.70503  Sterimol/B3: 4.85128
  Sterimol/B4: 11.0435  Sterimol/L: 18.1501 
 
 Surface and Volume Properties
  Accessible surface: 693.386  Positive charged surface: 422.27  Negative charged surface: 271.115  Volume: 383.375
  Hydrophobic surface: 567.655  Hydrophilic surface: 125.731
 
 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.