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ASINEX-ZINC05001550

 MMsINC code: MMs00430792
Type: Neutral
Formula: C18H21F3N4OS
SMILES:   S(C)c1nnc(n1CC)C1CCCN(C1)C(=O)c1ccccc1C(F)(F)F
InChI:   InChI=1/C18H21F3N4OS/c1-3-25-15(22-23-17(25)27-2)12-7-6-10-24(11-12)16(26)13-8-4-5-9-14(13)18(19,20)21/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=63.8725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.453 g/mol  logS: -5.01256  SlogP: 4.6364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686282  Sterimol/B1: 2.41602  Sterimol/B2: 3.55821  Sterimol/B3: 3.80678
  Sterimol/B4: 6.94373  Sterimol/L: 18.4384 
 
 Surface and Volume Properties
  Accessible surface: 606.304  Positive charged surface: 329.579  Negative charged surface: 276.725  Volume: 349.125
  Hydrophobic surface: 417.287  Hydrophilic surface: 189.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.