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ANALYTICONDISCOVERY-ZINC04260427

 MMsINC code: MMs00034516
Type: Neutral
Formula: C19H21NO4S
SMILES:   s1cccc1CC(=O)NC1C2OCC(OCc3ccccc3)C2OC1
InChI:   InChI=1/C19H21NO4S/c21-17(9-14-7-4-8-25-14)20-15-11-23-19-16(12-24-18(15)19)22-10-13-5-2-1-3-6-13/h1-8,15-16,18-19H,9-12H2,(H,20,21)/t15-,16+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=112.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.446 g/mol  logS: -3.89265  SlogP: 2.42477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619383  Sterimol/B1: 2.39606  Sterimol/B2: 3.60792  Sterimol/B3: 3.83056
  Sterimol/B4: 7.31124  Sterimol/L: 18.5392 
 
 Surface and Volume Properties
  Accessible surface: 645.729  Positive charged surface: 407.111  Negative charged surface: 238.618  Volume: 336.125
  Hydrophobic surface: 573.226  Hydrophilic surface: 72.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.