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CHEMBRIDGE-ZINC04741408

 MMsINC code: MMs00782159
Type: Tautomer
Formula: C12H16F2N4S
SMILES:   S=C(Nc1cc(F)cc(F)c1)NN1CCN(CC1)C
InChI:   InChI=1/C12H16F2N4S/c1-17-2-4-18(5-3-17)16-12(19)15-11-7-9(13)6-10(14)8-11/h6-8H,2-5H2,1H3,(H2,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.35 g/mol  logS: -2.87282  SlogP: 1.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797959  Sterimol/B1: 2.77108  Sterimol/B2: 3.41999  Sterimol/B3: 4.23215
  Sterimol/B4: 5.8282  Sterimol/L: 15.0349 
 
 Surface and Volume Properties
  Accessible surface: 502.4  Positive charged surface: 327.361  Negative charged surface: 175.039  Volume: 253.75
  Hydrophobic surface: 417.72  Hydrophilic surface: 84.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00782158
CHEMBRIDGE-ZINC04741408