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CHEMDIV-ZINC02970965

 MMsINC code: MMs00899893
Type: Neutral
Formula: C23H22N4O5S2
SMILES:   S(CC(=O)NCCc1ccc(S(=O)(=O)N)cc1)C1=Nc2c(cccc2)C(=O)N1Cc1occc
1
InChI:   InChI=1/C23H22N4O5S2/c24-34(30,31)18-9-7-16(8-10-18)11-12-25-21(28)15-33-23-26-20-6-2-1-5-19(20)22(29)27(23)14-17-4-3-13-32-17/h1-10,13H,11-12,14-15H2,(H,25,28)(H2,24,30,31)

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Potential Energy
Epot(MMFF94)=42.5243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.584 g/mol  logS: -6.88132  SlogP: 2.92897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312967  Sterimol/B1: 3.04262  Sterimol/B2: 3.0774  Sterimol/B3: 4.21025
  Sterimol/B4: 9.84386  Sterimol/L: 22.2893 
 
 Surface and Volume Properties
  Accessible surface: 780.707  Positive charged surface: 432.327  Negative charged surface: 348.38  Volume: 433
  Hydrophobic surface: 532.403  Hydrophilic surface: 248.304
 
 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


MMs00899894
CHEMDIV-ZINC02970965