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COMGENEX-ZINC06766765

 MMsINC code: MMs01202248
Type: Neutral
Formula: C21H24FNO4S
SMILES:   S(Oc1cc(ccc1)CN(C(=O)CC(C)C)C1CC1)(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C21H24FNO4S/c1-15(2)12-21(24)23(18-8-9-18)14-16-4-3-5-19(13-16)27-28(25,26)20-10-6-17(22)7-11-20/h3-7,10-11,13,15,18H,8-9,12,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=102.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.49 g/mol  logS: -5.60928  SlogP: 4.3969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191902  Sterimol/B1: 2.82982  Sterimol/B2: 3.99741  Sterimol/B3: 4.97977
  Sterimol/B4: 9.01213  Sterimol/L: 13.8137 
 
 Surface and Volume Properties
  Accessible surface: 628.664  Positive charged surface: 357.388  Negative charged surface: 271.275  Volume: 371.375
  Hydrophobic surface: 463.855  Hydrophilic surface: 164.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.