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ENAMINE-ZINC02665196

 MMsINC code: MMs01284816
Type: Neutral
Formula: C20H21FN2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)C(OC(=O)c2ccccc2F)C)cc1
InChI:   InChI=1/C20H21FN2O6S/c1-14(29-20(25)17-4-2-3-5-18(17)21)19(24)22-15-6-8-16(9-7-15)30(26,27)23-10-12-28-13-11-23/h2-9,14H,10-13H2,1H3,(H,22,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=99.5927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.46 g/mol  logS: -4.59027  SlogP: 2.0306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356528  Sterimol/B1: 2.19294  Sterimol/B2: 2.30519  Sterimol/B3: 6.29962
  Sterimol/B4: 6.93136  Sterimol/L: 21.1991 
 
 Surface and Volume Properties
  Accessible surface: 690.382  Positive charged surface: 413.966  Negative charged surface: 276.416  Volume: 377.125
  Hydrophobic surface: 537.279  Hydrophilic surface: 153.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.