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ASINEX-ZINC05001622

 MMsINC code: MMs00430904
Type: Neutral
Formula: C21H20F2N4OS
SMILES:   S(Cc1ccccc1)c1nnc(n1C)C1N(CCC1)C(=O)c1cc(F)c(F)cc1
InChI:   InChI=1/C21H20F2N4OS/c1-26-19(24-25-21(26)29-13-14-6-3-2-4-7-14)18-8-5-11-27(18)20(28)15-9-10-16(22)17(23)12-15/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=87.9449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.48 g/mol  logS: -6.05063  SlogP: 5.084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681493  Sterimol/B1: 2.23587  Sterimol/B2: 3.53451  Sterimol/B3: 6.04669
  Sterimol/B4: 7.47234  Sterimol/L: 19.4129 
 
 Surface and Volume Properties
  Accessible surface: 665.899  Positive charged surface: 380.501  Negative charged surface: 285.397  Volume: 372.875
  Hydrophobic surface: 577.453  Hydrophilic surface: 88.446
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.