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ENAMINE-ZINC02726009

 MMsINC code: MMs01286552
Type: Neutral
Formula: C19H18Cl2FN3O6S
SMILES:   Clc1c(C)c(Cl)cnc1NC(=O)COC(=O)C1N(S(=O)(=O)c2ccc(F)cc2)CC(O)
C1
InChI:   InChI=1/C19H18Cl2FN3O6S/c1-10-14(20)7-23-18(17(10)21)24-16(27)9-31-19(28)15-6-12(26)8-25(15)32(29,30)13-4-2-11(22)3-5-13/h2-5,7,12,15,26H,6,8-9H2,1H3,(H,23,24,27)/t12-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=105.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.338 g/mol  logS: -4.82826  SlogP: 2.14172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603168  Sterimol/B1: 3.86203  Sterimol/B2: 4.65502  Sterimol/B3: 5.15386
  Sterimol/B4: 6.68341  Sterimol/L: 20.8109 
 
 Surface and Volume Properties
  Accessible surface: 728.021  Positive charged surface: 378.881  Negative charged surface: 349.14  Volume: 398.25
  Hydrophobic surface: 547.961  Hydrophilic surface: 180.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.