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CHEMDIV-ZINC02502281

 MMsINC code: MMs00882690
Type: Neutral
Formula: C16H14F3N3O3S
SMILES:   s1cccc1C(=O)C1C(NC(=O)N(C)C1(O)C(F)(F)F)c1cccnc1
InChI:   InChI=1/C16H14F3N3O3S/c1-22-14(24)21-12(9-4-2-6-20-8-9)11(15(22,25)16(17,18)19)13(23)10-5-3-7-26-10/h2-8,11-12,25H,1H3,(H,21,24)/t11-,12-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=86.8986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.366 g/mol  logS: -2.75575  SlogP: 3.1046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197759  Sterimol/B1: 3.70539  Sterimol/B2: 4.13118  Sterimol/B3: 5.01412
  Sterimol/B4: 5.38225  Sterimol/L: 12.6727 
 
 Surface and Volume Properties
  Accessible surface: 492.085  Positive charged surface: 262.188  Negative charged surface: 229.896  Volume: 301.5
  Hydrophobic surface: 310.1  Hydrophilic surface: 181.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.