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PUBCHEM-ZINC03870877

 MMsINC code: MMs03079998
Type: Ionized
Formula: C13H13N2O6S3-
SMILES:   s1c2S(=O)(=O)N(CC(O)c2cc1S(=O)([O-])=[NH])c1ccc(OC)cc1
InChI:   InChI=1/C13H13N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H-,14,17,18)/q-1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=67.7867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.453 g/mol  logS: -3.61981  SlogP: 1.0661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534081  Sterimol/B1: 2.97623  Sterimol/B2: 3.65878  Sterimol/B3: 4.12693
  Sterimol/B4: 5.7409  Sterimol/L: 18.016 
 
 Surface and Volume Properties
  Accessible surface: 557.556  Positive charged surface: 266.366  Negative charged surface: 291.191  Volume: 299.375
  Hydrophobic surface: 339.427  Hydrophilic surface: 218.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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MMs03079997
PUBCHEM-ZINC03870877