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PUBCHEM-ZINC02548989

 MMsINC code: MMs02899413
Type: Neutral
Formula: C22H16N4O4S3
SMILES:   s1c2c(nc1SCc1nc(Nc3cc(S(O)(=O)=O)ccc3O)c3c(n1)cccc3)cccc2
InChI:   InChI=1/C22H16N4O4S3/c27-18-10-9-13(33(28,29)30)11-17(18)24-21-14-5-1-2-6-15(14)23-20(26-21)12-31-22-25-16-7-3-4-8-19(16)32-22/h1-11,27H,12H2,(H,23,24,26)(H,28,29,30)

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Potential Energy
Epot(MMFF94)=94.3492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.592 g/mol  logS: -7.66209  SlogP: 4.9284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411201  Sterimol/B1: 3.54138  Sterimol/B2: 3.58533  Sterimol/B3: 4.35475
  Sterimol/B4: 10.0765  Sterimol/L: 18.1174 
 
 Surface and Volume Properties
  Accessible surface: 709.128  Positive charged surface: 343.549  Negative charged surface: 359.741  Volume: 409.25
  Hydrophobic surface: 470.642  Hydrophilic surface: 238.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02899414
PUBCHEM-ZINC02548989