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NCID-ZINC01570561

 MMsINC code: MMs02230871
Type: Ionized
Formula: C12H11O4S-
SMILES:   S1OC(=O)c2c1c(cc(c2)C(C)(C)C)C(=O)[O-]
InChI:   InChI=1/C12H12O4S/c1-12(2,3)6-4-7(10(13)14)9-8(5-6)11(15)16-17-9/h4-5H,1-3H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -5.2982  SlogP: 1.5251  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13087  Sterimol/B1: 2.39849  Sterimol/B2: 4.51256  Sterimol/B3: 4.91689
  Sterimol/B4: 6.05946  Sterimol/L: 11.4909 
 
 Surface and Volume Properties
  Accessible surface: 428.817  Positive charged surface: 200.282  Negative charged surface: 228.535  Volume: 219.75
  Hydrophobic surface: 243.907  Hydrophilic surface: 184.91
 
 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:


MMs02230870
NCID-ZINC01570561