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ENAMINE-ZINC06582280

 MMsINC code: MMs01677134
Type: Neutral
Formula: C20H20FN3O4S
SMILES:   S(=O)(=O)(NCc1occc1)c1cc(NC(C(=O)Nc2ccccc2F)C)ccc1
InChI:   InChI=1/C20H20FN3O4S/c1-14(20(25)24-19-10-3-2-9-18(19)21)23-15-6-4-8-17(12-15)29(26,27)22-13-16-7-5-11-28-16/h2-12,14,22-23H,13H2,1H3,(H,24,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.2306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -5.15741  SlogP: 3.6027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044013  Sterimol/B1: 2.78174  Sterimol/B2: 3.9106  Sterimol/B3: 4.07727
  Sterimol/B4: 8.26615  Sterimol/L: 19.0269 
 
 Surface and Volume Properties
  Accessible surface: 679.774  Positive charged surface: 345.927  Negative charged surface: 333.846  Volume: 367.125
  Hydrophobic surface: 513.648  Hydrophilic surface: 166.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.