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CHEMDIV-ZINC04034622

 MMsINC code: MMs00923289
Type: Neutral
Formula: C19H16N2O4S
SMILES:   S(CC(=O)Nc1cc2OCOc2cc1)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C19H16N2O4S/c1-21-14-5-3-2-4-13(14)17(9-19(21)23)26-10-18(22)20-12-6-7-15-16(8-12)25-11-24-15/h2-9H,10-11H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.413 g/mol  logS: -5.11816  SlogP: 3.1045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102439  Sterimol/B1: 2.73229  Sterimol/B2: 2.83281  Sterimol/B3: 2.85712
  Sterimol/B4: 7.47145  Sterimol/L: 19.4206 
 
 Surface and Volume Properties
  Accessible surface: 605.182  Positive charged surface: 372.392  Negative charged surface: 232.79  Volume: 325.625
  Hydrophobic surface: 433.603  Hydrophilic surface: 171.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.