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ENAMINE-ZINC03426658

 MMsINC code: MMs01434922
Type: Neutral
Formula: C18H17ClF3N3O5S
SMILES:   Clc1cc(cnc1NC(=O)COC(=O)CN(S(=O)(=O)c1ccc(cc1)C)C)C(F)(F)F
InChI:   InChI=1/C18H17ClF3N3O5S/c1-11-3-5-13(6-4-11)31(28,29)25(2)9-16(27)30-10-15(26)24-17-14(19)7-12(8-23-17)18(20,21)22/h3-8H,9-10H2,1-2H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=83.2155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.863 g/mol  logS: -5.02092  SlogP: 3.17612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0447357  Sterimol/B1: 1.98829  Sterimol/B2: 3.76072  Sterimol/B3: 4.16201
  Sterimol/B4: 9.61331  Sterimol/L: 18.3159 
 
 Surface and Volume Properties
  Accessible surface: 699.952  Positive charged surface: 349.288  Negative charged surface: 350.664  Volume: 376.875
  Hydrophobic surface: 447.884  Hydrophilic surface: 252.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.