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CHEMBLOCK-ZINC04698227

 MMsINC code: MMs00570701
Type: Neutral
Formula: C19H20N2O4S
SMILES:   s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C19H20N2O4S/c1-12(2)16(19(24)25)21-18(23)15(11-14-9-6-10-26-14)20-17(22)13-7-4-3-5-8-13/h3-12,16H,1-2H3,(H,20,22)(H,21,23)(H,24,25)/b15-11+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -4.57611  SlogP: 2.7444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109835  Sterimol/B1: 2.50711  Sterimol/B2: 3.01936  Sterimol/B3: 5.15797
  Sterimol/B4: 8.72749  Sterimol/L: 15.8727 
 
 Surface and Volume Properties
  Accessible surface: 599.434  Positive charged surface: 326.578  Negative charged surface: 272.857  Volume: 342.875
  Hydrophobic surface: 444.64  Hydrophilic surface: 154.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00570702
CHEMBLOCK-ZINC04698227