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CHEMBLOCK-ZINC04698227

 MMsINC code: MMs00570702
Type: Ionized
Formula: C19H19N2O4S-
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)/p-1/b15-11+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -4.83656  SlogP: 1.4097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122103  Sterimol/B1: 2.43397  Sterimol/B2: 2.51275  Sterimol/B3: 5.58742
  Sterimol/B4: 9.25223  Sterimol/L: 15.613 
 
 Surface and Volume Properties
  Accessible surface: 615.509  Positive charged surface: 302.172  Negative charged surface: 313.337  Volume: 344.625
  Hydrophobic surface: 470.128  Hydrophilic surface: 145.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00570701
CHEMBLOCK-ZINC04698227