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CHEMBRIDGE-ZINC02361815

 MMsINC code: MMs00708237
Type: Ionized
Formula: C14H12NO6S-
SMILES:   s1c2c(nc1C(OC(=O)C)C(OC(=O)C)C(=O)[O-])cccc2
InChI:   InChI=1/C14H13NO6S/c1-7(16)20-11(12(14(18)19)21-8(2)17)13-15-9-5-3-4-6-10(9)22-13/h3-6,11-12H,1-2H3,(H,18,19)/p-1/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.317 g/mol  logS: -2.96272  SlogP: 0.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214282  Sterimol/B1: 2.5756  Sterimol/B2: 2.59798  Sterimol/B3: 6.16184
  Sterimol/B4: 9.07034  Sterimol/L: 13.4461 
 
 Surface and Volume Properties
  Accessible surface: 536.907  Positive charged surface: 260.612  Negative charged surface: 276.295  Volume: 273.375
  Hydrophobic surface: 370.21  Hydrophilic surface: 166.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00708236
CHEMBRIDGE-ZINC02361815