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IBS-ZINC02072133

 MMsINC code: MMs01781544
Type: Neutral
Formula: C22H21N3O5S2
SMILES:   S1\C(=C\c2ccccc2OS(=O)(=O)c2ccccc2)\C(=O)N=C1N1CCN(CC1)C(=O)
C
InChI:   InChI=1/C22H21N3O5S2/c1-16(26)24-11-13-25(14-12-24)22-23-21(27)20(31-22)15-17-7-5-6-10-19(17)30-32(28,29)18-8-3-2-4-9-18/h2-10,15H,11-14H2,1H3/b20-15-

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Potential Energy
Epot(MMFF94)=132.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.558 g/mol  logS: -5.39955  SlogP: 2.5887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533872  Sterimol/B1: 3.12221  Sterimol/B2: 4.17452  Sterimol/B3: 4.77254
  Sterimol/B4: 5.7632  Sterimol/L: 21.3165 
 
 Surface and Volume Properties
  Accessible surface: 695.273  Positive charged surface: 398.516  Negative charged surface: 296.757  Volume: 408.375
  Hydrophobic surface: 497.946  Hydrophilic surface: 197.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.