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ENAMINE-ZINC06553277

 MMsINC code: MMs01672969
Type: Neutral
Formula: C20H22FN3O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)N(CC(=O)Nc1ccc(F)cc1)C)cccc2)C
InChI:   InChI=1/C20H22FN3O4S/c1-23(13-19(25)22-17-9-7-16(21)8-10-17)20(26)18-11-14-5-3-4-6-15(14)12-24(18)29(2,27)28/h3-10,18H,11-13H2,1-2H3,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -3.78434  SlogP: 1.87547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070679  Sterimol/B1: 2.02527  Sterimol/B2: 2.8683  Sterimol/B3: 5.40359
  Sterimol/B4: 6.17758  Sterimol/L: 18.6106 
 
 Surface and Volume Properties
  Accessible surface: 609.866  Positive charged surface: 366.732  Negative charged surface: 243.134  Volume: 365.875
  Hydrophobic surface: 513.022  Hydrophilic surface: 96.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.