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PUBCHEM-ZINC03870876

MMsINC code: MMs03079996

Type: Ionized
Formula: C11H11N2O5S4-
SMILES:   s1cccc1CN1S(=O)(=O)c2sc(S(=O)([O-])=[NH])cc2C(O)C1
InChI:   InChI=1/C11H11N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H-,12,15,16)/q-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=27.8704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.482 g/mol  logS: -3.32014  SlogP: 1.381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744178  Sterimol/B1: 2.81215  Sterimol/B2: 2.92955  Sterimol/B3: 4.80078
  Sterimol/B4: 5.98886  Sterimol/L: 16.0308 
 
 Surface and Volume Properties
  Accessible surface: 520.318  Positive charged surface: 198.222  Negative charged surface: 322.097  Volume: 280.5
  Hydrophobic surface: 316.554  Hydrophilic surface: 203.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs03079995
PUBCHEM-ZINC03870876