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PUBCHEM-ZINC00150079

 MMsINC code: MMs02635698
Type: Ionized
Formula: C9H10NO4S2-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.314 g/mol  logS: -1.80042  SlogP: -0.4182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308255  Sterimol/B1: 2.76913  Sterimol/B2: 3.30797  Sterimol/B3: 4.4631
  Sterimol/B4: 4.75738  Sterimol/L: 14.0824 
 
 Surface and Volume Properties
  Accessible surface: 450.152  Positive charged surface: 221.739  Negative charged surface: 228.414  Volume: 214.125
  Hydrophobic surface: 262.123  Hydrophilic surface: 188.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02635697
PUBCHEM-ZINC00150079