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ENAMINE-ZINC02624331

 MMsINC code: MMs01257586
Type: Neutral
Formula: C13H10F3N5OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1nnc(n1N)C(F)(F)F
InChI:   InChI=1/C13H10F3N5OS/c14-13(15,16)11-19-20-12(21(11)17)23-6-10(22)8-5-18-9-4-2-1-3-7(8)9/h1-5,18H,6,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.317 g/mol  logS: -4.86397  SlogP: 2.7785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00760875  Sterimol/B1: 2.435  Sterimol/B2: 2.46074  Sterimol/B3: 2.77161
  Sterimol/B4: 5.84702  Sterimol/L: 17.5331 
 
 Surface and Volume Properties
  Accessible surface: 532.711  Positive charged surface: 221.039  Negative charged surface: 305.829  Volume: 266
  Hydrophobic surface: 223.701  Hydrophilic surface: 309.01
 
 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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Ions/Tautomers related molecules: no related molecules available.