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SIAL-ZINC00403397

 MMsINC code: MMs03912691
Type: Neutral
Formula: C6H7NO2S2
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.259 g/mol  logS: -2.37141  SlogP: 1.36729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11538  Sterimol/B1: 2.02425  Sterimol/B2: 3.12905  Sterimol/B3: 3.14595
  Sterimol/B4: 6.04671  Sterimol/L: 11.5768 
 
 Surface and Volume Properties
  Accessible surface: 357.754  Positive charged surface: 172.977  Negative charged surface: 184.778  Volume: 154.875
  Hydrophobic surface: 184.593  Hydrophilic surface: 173.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03912692
SIAL-ZINC00403397