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PUBCHEM-ZINC02362384

 MMsINC code: MMs02885666
Type: Neutral
Formula: C21H18N6O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1nnc(n1-c1ccccc1)-c1ncccc1
InChI:   InChI=1/C21H18N6O3S2/c22-32(29,30)17-11-9-15(10-12-17)24-19(28)14-31-21-26-25-20(18-8-4-5-13-23-18)27(21)16-6-2-1-3-7-16/h1-13H,14H2,(H,24,28)(H2,22,29,30)

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Potential Energy
Epot(MMFF94)=100.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.546 g/mol  logS: -6.94375  SlogP: 2.7075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020745  Sterimol/B1: 2.52265  Sterimol/B2: 3.38365  Sterimol/B3: 3.59479
  Sterimol/B4: 8.70058  Sterimol/L: 22.6103 
 
 Surface and Volume Properties
  Accessible surface: 724.034  Positive charged surface: 396.389  Negative charged surface: 327.645  Volume: 400.875
  Hydrophobic surface: 482.391  Hydrophilic surface: 241.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02885667
PUBCHEM-ZINC02362384