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PUBCHEM-ZINC00657104

 MMsINC code: MMs02721797
Type: Neutral
Formula: C16H16F3N3O3S
SMILES:   s1c2c(CCC2)c(C(OCC)=O)c1NC(=O)c1n(nc(c1)C(F)(F)F)C
InChI:   InChI=1/C16H16F3N3O3S/c1-3-25-15(24)12-8-5-4-6-10(8)26-14(12)20-13(23)9-7-11(16(17,18)19)21-22(9)2/h7H,3-6H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.382 g/mol  logS: -4.29485  SlogP: 4.08874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448587  Sterimol/B1: 2.10275  Sterimol/B2: 2.53183  Sterimol/B3: 4.76527
  Sterimol/B4: 9.57718  Sterimol/L: 16.1194 
 
 Surface and Volume Properties
  Accessible surface: 616.72  Positive charged surface: 352.123  Negative charged surface: 264.597  Volume: 316.125
  Hydrophobic surface: 402.269  Hydrophilic surface: 214.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.