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MAYBRIDGE-ZINC00088864

 MMsINC code: MMs02129846
Type: Neutral
Formula: C12H15F3N4O2S
SMILES:   S1CCN(CC1)c1nc(cc(OC(=O)N(C)C)n1)C(F)(F)F
InChI:   InChI=1/C12H15F3N4O2S/c1-18(2)11(20)21-9-7-8(12(13,14)15)16-10(17-9)19-3-5-22-6-4-19/h7H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.338 g/mol  logS: -3.55973  SlogP: 2.4205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492804  Sterimol/B1: 3.07963  Sterimol/B2: 3.35489  Sterimol/B3: 3.36122
  Sterimol/B4: 8.56743  Sterimol/L: 13.9611 
 
 Surface and Volume Properties
  Accessible surface: 538.437  Positive charged surface: 365.341  Negative charged surface: 173.096  Volume: 271.125
  Hydrophobic surface: 330.704  Hydrophilic surface: 207.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.