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CHEMDIV-ZINC06919200

MMsINC code: MMs01062762

Type: Neutral
Formula: C13H13NO4S
SMILES:   S1CCOC(C)=C1C(=O)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H13NO4S/c1-8-11(19-7-6-18-8)12(15)14-10-4-2-9(3-5-10)13(16)17/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.1271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.316 g/mol  logS: -3.36223  SlogP: 2.3182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367101  Sterimol/B1: 2.19099  Sterimol/B2: 2.25243  Sterimol/B3: 3.89804
  Sterimol/B4: 5.9355  Sterimol/L: 16.3487 
 
 Surface and Volume Properties
  Accessible surface: 485.023  Positive charged surface: 300.269  Negative charged surface: 184.755  Volume: 246.125
  Hydrophobic surface: 319.441  Hydrophilic surface: 165.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01062763
CHEMDIV-ZINC06919200