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PUBCHEM-ZINC00150079

 MMsINC code: MMs02635697
Type: Neutral
Formula: C9H11NO4S2
SMILES:   S(CCS(=O)(=O)C)c1ncccc1C(O)=O
InChI:   InChI=1/C9H11NO4S2/c1-16(13,14)6-5-15-8-7(9(11)12)3-2-4-10-8/h2-4H,5-6H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.322 g/mol  logS: -1.53997  SlogP: 0.9165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022757  Sterimol/B1: 3.03477  Sterimol/B2: 3.03691  Sterimol/B3: 4.26493
  Sterimol/B4: 5.18448  Sterimol/L: 14.165 
 
 Surface and Volume Properties
  Accessible surface: 455.174  Positive charged surface: 265.967  Negative charged surface: 189.206  Volume: 215.375
  Hydrophobic surface: 265.516  Hydrophilic surface: 189.658
 
 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


MMs02635698
PUBCHEM-ZINC00150079