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ENAMINE-ZINC03196701

MMsINC code: MMs01303115

Type: Tautomer
Formula: C17H20F3N3O6S
SMILES:   s1cc(nc1N\C=C/C(=O)C(F)(F)F)/C(=N\OC(C(OC(C)(C)C)=O)(C)C)/C(
O)=O
InChI:   InChI=1/C17H20F3N3O6S/c1-15(2,3)28-13(27)16(4,5)29-23-11(12(25)26)9-8-30-14(22-9)21-7-6-10(24)17(18,19)20/h6-8H,1-5H3,(H,21,22)(H,25,26)/b7-6-,23-11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=154.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.422 g/mol  logS: -5.06506  SlogP: 3.5456  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0345953  Sterimol/B1: 2.48669  Sterimol/B2: 2.56754  Sterimol/B3: 4.78592
  Sterimol/B4: 9.25583  Sterimol/L: 19.7228 
 
 Surface and Volume Properties
  Accessible surface: 696.223  Positive charged surface: 339.578  Negative charged surface: 356.645  Volume: 368.625
  Hydrophobic surface: 334.652  Hydrophilic surface: 361.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0

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MMs01303114
ENAMINE-ZINC03196701