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ASINEX-ZINC05027201

 MMsINC code: MMs00438610
Type: Neutral
Formula: C14H13F3N2O4S
SMILES:   S(CC(N)C(O)=O)C1CC(=O)N(C1=O)c1ccccc1C(F)(F)F
InChI:   InChI=1/C14H13F3N2O4S/c15-14(16,17)7-3-1-2-4-9(7)19-11(20)5-10(12(19)21)24-6-8(18)13(22)23/h1-4,8,10H,5-6,18H2,(H,22,23)/t8-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.328 g/mol  logS: -3.63468  SlogP: 1.7939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13715  Sterimol/B1: 2.67997  Sterimol/B2: 3.0806  Sterimol/B3: 4.96261
  Sterimol/B4: 6.66402  Sterimol/L: 14.8852 
 
 Surface and Volume Properties
  Accessible surface: 531.796  Positive charged surface: 262.021  Negative charged surface: 269.775  Volume: 284.5
  Hydrophobic surface: 245.987  Hydrophilic surface: 285.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.