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IBS-ZINC02281912

 MMsINC code: MMs01823072
Type: Neutral
Formula: C24H19N5O3S2
SMILES:   s1c2c(nc1N1NC(=C(C(Nc3ccc(S(=O)(=O)N)cc3)=C)C1=O)c1ccccc1)cc
cc2
InChI:   InChI=1/C24H19N5O3S2/c1-15(26-17-11-13-18(14-12-17)34(25,31)32)21-22(16-7-3-2-4-8-16)28-29(23(21)30)24-27-19-9-5-6-10-20(19)33-24/h2-14,26,28H,1H2,(H2,25,31,32)

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Potential Energy
Epot(MMFF94)=141.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.58 g/mol  logS: -7.34201  SlogP: 3.832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175528  Sterimol/B1: 2.18626  Sterimol/B2: 5.08414  Sterimol/B3: 7.37787
  Sterimol/B4: 8.9253  Sterimol/L: 16.8247 
 
 Surface and Volume Properties
  Accessible surface: 740.224  Positive charged surface: 378.146  Negative charged surface: 362.078  Volume: 422.375
  Hydrophobic surface: 493.23  Hydrophilic surface: 246.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01823073
IBS-ZINC02281912