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ANALYTICONDISCOVERY-ZINC04222794

 MMsINC code: MMs00031295
Type: Neutral
Formula: C18H18N2O5S
SMILES:   s1cccc1C(=O)NC1C2OCC(OC(=O)Nc3ccccc3)C2OC1
InChI:   InChI=1/C18H18N2O5S/c21-17(14-7-4-8-26-14)20-12-9-23-16-13(10-24-15(12)16)25-18(22)19-11-5-2-1-3-6-11/h1-8,12-13,15-16H,9-10H2,(H,19,22)(H,20,21)/t12-,13+,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=90.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -3.99389  SlogP: 2.2614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233612  Sterimol/B1: 3.13763  Sterimol/B2: 3.56426  Sterimol/B3: 4.02584
  Sterimol/B4: 4.3559  Sterimol/L: 21.577 
 
 Surface and Volume Properties
  Accessible surface: 629.791  Positive charged surface: 373.481  Negative charged surface: 256.31  Volume: 331.375
  Hydrophobic surface: 510.16  Hydrophilic surface: 119.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.