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CHEMBLOCK-ZINC04558401

MMsINC code: MMs00557084

Type: Neutral
Formula: C14H18F3N3O4S
SMILES:   s1cc(nc1NC(NC(OCC)=O)(C(OCC)=O)C(F)(F)F)C1CC1
InChI:   InChI=1/C14H18F3N3O4S/c1-3-23-10(21)13(14(15,16)17,20-12(22)24-4-2)19-11-18-9(7-25-11)8-5-6-8/h7-8H,3-6H2,1-2H3,(H,18,19)(H,20,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=117.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.375 g/mol  logS: -3.71853  SlogP: 3.4201  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0558591  Sterimol/B1: 2.53889  Sterimol/B2: 3.19951  Sterimol/B3: 4.01568
  Sterimol/B4: 8.14798  Sterimol/L: 17.9882 
 
 Surface and Volume Properties
  Accessible surface: 593.083  Positive charged surface: 366.304  Negative charged surface: 226.779  Volume: 310.375
  Hydrophobic surface: 347.783  Hydrophilic surface: 245.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.