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ENAMINE-ZINC03222135

 MMsINC code: MMs01314060
Type: Neutral
Formula: C22H22N6O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2[nH]c3c(c2nn1)cccc
3
InChI:   InChI=1/C22H22N6O3S2/c29-19(14-32-22-25-21-20(26-27-22)17-6-2-3-7-18(17)24-21)23-15-8-10-16(11-9-15)33(30,31)28-12-4-1-5-13-28/h2-3,6-11H,1,4-5,12-14H2,(H,23,29)(H,24,25,27)

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Potential Energy
Epot(MMFF94)=90.6822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.589 g/mol  logS: -7.43772  SlogP: 3.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190645  Sterimol/B1: 2.50931  Sterimol/B2: 3.09672  Sterimol/B3: 5.08522
  Sterimol/B4: 5.44626  Sterimol/L: 25.5295 
 
 Surface and Volume Properties
  Accessible surface: 752.92  Positive charged surface: 438.439  Negative charged surface: 308.5  Volume: 418.875
  Hydrophobic surface: 528.055  Hydrophilic surface: 224.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.