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NCID-ZINC01570555

 MMsINC code: MMs02230866
Type: Ionized
Formula: C12H12O4S-2
SMILES:   Sc1c(cc(cc1C(=O)[O-])C(C)(C)C)C(=O)[O-]
InChI:   InChI=1/C12H14O4S/c1-12(2,3)6-4-7(10(13)14)9(17)8(5-6)11(15)16/h4-5,17H,1-3H3,(H,13,14)(H,15,16)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.29 g/mol  logS: -4.88214  SlogP: -0.0002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130826  Sterimol/B1: 2.40254  Sterimol/B2: 4.40552  Sterimol/B3: 4.91276
  Sterimol/B4: 6.02841  Sterimol/L: 11.6739 
 
 Surface and Volume Properties
  Accessible surface: 437.637  Positive charged surface: 188.673  Negative charged surface: 248.964  Volume: 226
  Hydrophobic surface: 180.445  Hydrophilic surface: 257.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02230865
NCID-ZINC01570555