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CHEMDIV-ZINC03893897

 MMsINC code: MMs00917250
Type: Neutral
Formula: C8H12N2O5S2
SMILES:   S(=O)(=O)(N)c1c(cc(OC)cc1S(=O)(=O)N)C
InChI:   InChI=1/C8H12N2O5S2/c1-5-3-6(15-2)4-7(16(9,11)12)8(5)17(10,13)14/h3-4H,1-2H3,(H2,9,11,12)(H2,10,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.325 g/mol  logS: -2.04895  SlogP: -0.70158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116509  Sterimol/B1: 1.99984  Sterimol/B2: 2.79534  Sterimol/B3: 3.80987
  Sterimol/B4: 7.66757  Sterimol/L: 11.6722 
 
 Surface and Volume Properties
  Accessible surface: 418.529  Positive charged surface: 259.529  Negative charged surface: 159  Volume: 209.75
  Hydrophobic surface: 208.001  Hydrophilic surface: 210.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00917251
CHEMDIV-ZINC03893897