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PUBCHEM-ZINC06133711

 MMsINC code: MMs03553883
Type: Neutral
Formula: C24H17N3O7S3
SMILES:   s1c2cc(ccc2nc1-c1ccc(N=Nc2c(O)c3cc(S(O)(=O)=O)ccc3cc2S(O)(=O
)=O)cc1)C
InChI:   InChI=1/C24H17N3O7S3/c1-13-2-9-19-20(10-13)35-24(25-19)14-3-6-16(7-4-14)26-27-22-21(37(32,33)34)11-15-5-8-17(36(29,30)31)12-18(15)23(22)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)/b27-26+

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Potential Energy
Epot(MMFF94)=101.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.612 g/mol  logS: -8.73844  SlogP: 4.90792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00501394  Sterimol/B1: 3.05634  Sterimol/B2: 3.25932  Sterimol/B3: 5.83211
  Sterimol/B4: 6.79097  Sterimol/L: 24.0941 
 
 Surface and Volume Properties
  Accessible surface: 786.195  Positive charged surface: 354.544  Negative charged surface: 420.476  Volume: 444.25
  Hydrophobic surface: 508.297  Hydrophilic surface: 277.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03553884
PUBCHEM-ZINC06133711