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ASINEX-ZINC01363234

 MMsINC code: MMs00247489
Type: Neutral
Formula: C21H20F3N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(cc1)C)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C21H20F3N3O3S/c1-14-7-9-15(10-8-14)19-25-20(30-26-19)16-4-3-11-27(13-16)31(28,29)18-6-2-5-17(12-18)21(22,23)24/h2,5-10,12,16H,3-4,11,13H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=85.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.469 g/mol  logS: -6.88407  SlogP: 4.94362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456248  Sterimol/B1: 3.85717  Sterimol/B2: 4.22376  Sterimol/B3: 4.38242
  Sterimol/B4: 6.79245  Sterimol/L: 20.9911 
 
 Surface and Volume Properties
  Accessible surface: 693.602  Positive charged surface: 332.655  Negative charged surface: 360.947  Volume: 378.75
  Hydrophobic surface: 491.433  Hydrophilic surface: 202.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.