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PUBCHEM-ZINC05924497

 MMsINC code: MMs03445651
Type: Neutral
Formula: C12H11NO4S2
SMILES:   s1ccc(NS(=O)(=O)c2ccccc2)c1C(OC)=O
InChI:   InChI=1/C12H11NO4S2/c1-17-12(14)11-10(7-8-18-11)13-19(15,16)9-5-3-2-4-6-9/h2-8,13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -3.23512  SlogP: 2.3355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247508  Sterimol/B1: 3.08193  Sterimol/B2: 3.31239  Sterimol/B3: 5.46376
  Sterimol/B4: 7.14598  Sterimol/L: 12.0955 
 
 Surface and Volume Properties
  Accessible surface: 473.802  Positive charged surface: 247.492  Negative charged surface: 226.31  Volume: 244.625
  Hydrophobic surface: 367.765  Hydrophilic surface: 106.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.