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PUBCHEM-ZINC05939976

 MMsINC code: MMs03453751
Type: Neutral
Formula: C20H15N3O5S
SMILES:   S(O)(=O)(=O)c1cc(O)c2c(cc(NC(=O)Nc3cc4c(nc3)cccc4)cc2)c1
InChI:   InChI=1/C20H15N3O5S/c24-19-10-16(29(26,27)28)9-13-8-14(5-6-17(13)19)22-20(25)23-15-7-12-3-1-2-4-18(12)21-11-15/h1-11,24H,(H2,22,23,25)(H,26,27,28)

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Potential Energy
Epot(MMFF94)=92.2476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.422 g/mol  logS: -5.40659  SlogP: 3.4186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159431  Sterimol/B1: 2.82546  Sterimol/B2: 3.00921  Sterimol/B3: 3.52045
  Sterimol/B4: 8.17192  Sterimol/L: 17.1921 
 
 Surface and Volume Properties
  Accessible surface: 639.592  Positive charged surface: 334.541  Negative charged surface: 288.446  Volume: 343.125
  Hydrophobic surface: 389.846  Hydrophilic surface: 249.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1
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Ions/Tautomers related molecules


MMs03453752
PUBCHEM-ZINC05939976