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SIAL-ZINC00403397

 MMsINC code: MMs03912692
Type: Ionized
Formula: C6H6NO2S2-
SMILES:   s1c(CC(=O)[O-])c(nc1S)C
InChI:   InChI=1/C6H7NO2S2/c1-3-4(2-5(8)9)11-6(10)7-3/h2H2,1H3,(H,7,10)(H,8,9)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.251 g/mol  logS: -2.63186  SlogP: 0.03259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106487  Sterimol/B1: 2.25772  Sterimol/B2: 2.76957  Sterimol/B3: 3.28526
  Sterimol/B4: 6.02838  Sterimol/L: 10.7927 
 
 Surface and Volume Properties
  Accessible surface: 346.324  Positive charged surface: 142.808  Negative charged surface: 203.516  Volume: 152.375
  Hydrophobic surface: 186.557  Hydrophilic surface: 159.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03912691
SIAL-ZINC00403397