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IFLAB-ZINC02699148

 MMsINC code: MMs01995603
Type: Neutral
Formula: C22H23FN4O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1F)CS(=O)(=O)C2
InChI:   InChI=1/C22H23FN4O3S2/c23-17-3-1-2-4-19(17)26-9-11-27(12-10-26)21(28)15-5-7-16(8-6-15)24-22-25-18-13-32(29,30)14-20(18)31-22/h1-8,18,20H,9-14H2,(H,24,25)/t18-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=192.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.581 g/mol  logS: -5.34414  SlogP: 2.4684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042344  Sterimol/B1: 2.54695  Sterimol/B2: 2.58933  Sterimol/B3: 5.54923
  Sterimol/B4: 5.83  Sterimol/L: 22.3972 
 
 Surface and Volume Properties
  Accessible surface: 715.104  Positive charged surface: 418.032  Negative charged surface: 297.072  Volume: 405.5
  Hydrophobic surface: 531.166  Hydrophilic surface: 183.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.