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COMGENEX-ZINC04930592

 MMsINC code: MMs01171048
Type: Neutral
Formula: C22H26FNO4S
SMILES:   S(Oc1ccc(cc1)CN(C(=O)C1CCC1)C(CC)C)(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C22H26FNO4S/c1-3-16(2)24(22(25)18-5-4-6-18)15-17-7-11-20(12-8-17)28-29(26,27)21-13-9-19(23)10-14-21/h7-14,16,18H,3-6,15H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=103.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.517 g/mol  logS: -5.4976  SlogP: 4.787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910289  Sterimol/B1: 2.10054  Sterimol/B2: 2.61447  Sterimol/B3: 5.21049
  Sterimol/B4: 8.65427  Sterimol/L: 16.0778 
 
 Surface and Volume Properties
  Accessible surface: 639.774  Positive charged surface: 270.001  Negative charged surface: 236.617  Volume: 388.875
  Hydrophobic surface: 515.115  Hydrophilic surface: 124.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.