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ENAMINE-ZINC02725756

 MMsINC code: MMs01286412
Type: Neutral
Formula: C21H22N4O4S2
SMILES:   s1c(C)c(nc1NC(=O)CN(S(=O)(=O)c1ccc(NC(=O)C)cc1)C)-c1ccccc1
InChI:   InChI=1/C21H22N4O4S2/c1-14-20(16-7-5-4-6-8-16)24-21(30-14)23-19(27)13-25(3)31(28,29)18-11-9-17(10-12-18)22-15(2)26/h4-12H,13H2,1-3H3,(H,22,26)(H,23,24,27)

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Potential Energy
Epot(MMFF94)=95.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.563 g/mol  logS: -5.68426  SlogP: 3.33612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073441  Sterimol/B1: 2.536  Sterimol/B2: 5.00331  Sterimol/B3: 5.16052
  Sterimol/B4: 8.42627  Sterimol/L: 17.6973 
 
 Surface and Volume Properties
  Accessible surface: 708.216  Positive charged surface: 422.247  Negative charged surface: 285.969  Volume: 404.75
  Hydrophobic surface: 543.579  Hydrophilic surface: 164.637
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.