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ASINEX-ZINC01381666

 MMsINC code: MMs00253388
Type: Neutral
Formula: C22H22N4O3S2
SMILES:   s1c(nnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1)NC(=O)C1CCC1
InChI:   InChI=1/C22H22N4O3S2/c27-19(14-30-22-26-25-21(31-22)24-20(28)16-7-4-8-16)23-17-9-11-18(12-10-17)29-13-15-5-2-1-3-6-15/h1-3,5-6,9-12,16H,4,7-8,13-14H2,(H,23,27)(H,24,25,28)

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Potential Energy
Epot(MMFF94)=105.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.575 g/mol  logS: -7.78711  SlogP: 4.8529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132902  Sterimol/B1: 3.40679  Sterimol/B2: 3.59419  Sterimol/B3: 4.06247
  Sterimol/B4: 4.38765  Sterimol/L: 27.0011 
 
 Surface and Volume Properties
  Accessible surface: 779.574  Positive charged surface: 314.894  Negative charged surface: 296.617  Volume: 413.625
  Hydrophobic surface: 599.321  Hydrophilic surface: 180.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.