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ENAMINE-ZINC03199355

 MMsINC code: MMs01303767
Type: Neutral
Formula: C13H13NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1ccc(O)cc1
InChI:   InChI=1/C13H13NO4S/c1-18-13-5-3-2-4-12(13)14-19(16,17)11-8-6-10(15)7-9-11/h2-9,14-15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.316 g/mol  logS: -2.73515  SlogP: 2.2016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300036  Sterimol/B1: 2.5477  Sterimol/B2: 3.49447  Sterimol/B3: 5.81272
  Sterimol/B4: 7.26837  Sterimol/L: 12.2266 
 
 Surface and Volume Properties
  Accessible surface: 471.717  Positive charged surface: 282.302  Negative charged surface: 189.414  Volume: 245.5
  Hydrophobic surface: 336.125  Hydrophilic surface: 135.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.