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IBS-ZINC01075836

 MMsINC code: MMs01760711
Type: Neutral
Formula: C12H9NO4S2
SMILES:   S1\C(=C\c2cc3OCOc3cc2OC)\C(=O)NC1=S
InChI:   InChI=1/C12H9NO4S2/c1-15-7-4-9-8(16-5-17-9)2-6(7)3-10-11(14)13-12(18)19-10/h2-4H,5H2,1H3,(H,13,14,18)/b10-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -4.34942  SlogP: 1.9127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585512  Sterimol/B1: 2.49494  Sterimol/B2: 2.55617  Sterimol/B3: 3.4911
  Sterimol/B4: 8.50553  Sterimol/L: 14.1011 
 
 Surface and Volume Properties
  Accessible surface: 480.101  Positive charged surface: 271.859  Negative charged surface: 208.242  Volume: 241.125
  Hydrophobic surface: 233.084  Hydrophilic surface: 247.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.