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ENAMINE-ZINC03404972

 MMsINC code: MMs01422116
Type: Neutral
Formula: C21H22FNO5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C(OC(=O)c1cc(F)ccc1)C
InChI:   InChI=1/C21H22FNO5S/c1-3-27-21(26)17-15-9-4-5-10-16(15)29-19(17)23-18(24)12(2)28-20(25)13-7-6-8-14(22)11-13/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,23,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=86.0412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.473 g/mol  logS: -6.14799  SlogP: 4.12664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470958  Sterimol/B1: 2.14322  Sterimol/B2: 2.50552  Sterimol/B3: 5.64742
  Sterimol/B4: 10.2727  Sterimol/L: 18.8737 
 
 Surface and Volume Properties
  Accessible surface: 705.02  Positive charged surface: 426.107  Negative charged surface: 278.913  Volume: 377.125
  Hydrophobic surface: 571.774  Hydrophilic surface: 133.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.