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PUBCHEM-ZINC05751653

 MMsINC code: MMs03370983
Type: Ionized
Formula: C11H13N2O6S2-
SMILES:   S1C2N(C(=O)C2C(O)C)C(C(=O)[O-])=C1SCCOC(=O)N
InChI:   InChI=1/C11H14N2O6S2/c1-4(14)5-7(15)13-6(9(16)17)10(21-8(5)13)20-3-2-19-11(12)18/h4-5,8,14H,2-3H2,1H3,(H2,12,18)(H,16,17)/p-1/t4-,5+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=26.1762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.365 g/mol  logS: -3.00499  SlogP: -1.354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596406  Sterimol/B1: 2.49505  Sterimol/B2: 2.5293  Sterimol/B3: 4.56705
  Sterimol/B4: 6.80069  Sterimol/L: 17.0982 
 
 Surface and Volume Properties
  Accessible surface: 546.502  Positive charged surface: 264.279  Negative charged surface: 251.276  Volume: 265.75
  Hydrophobic surface: 164.615  Hydrophilic surface: 381.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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MMs03370982
PUBCHEM-ZINC05751653