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CHEMBLOCK-ZINC04698228

 MMsINC code: MMs00570703
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.231 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: 0.0553319  Sterimol/B1: 2.3948  Sterimol/B2: 2.67198  Sterimol/B3: 4.62602
  Sterimol/B4: 10.1603  Sterimol/L: 15.6462 
 
 Surface and Volume Properties
  Accessible surface: 601.226  Positive charged surface: 328.016  Negative charged surface: 273.21  Volume: 343.625
  Hydrophobic surface: 450.083  Hydrophilic surface: 151.143
 
 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


MMs00570704
CHEMBLOCK-ZINC04698228