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CHEMDIV-ZINC06800324

 MMsINC code: MMs01028837
Type: Neutral
Formula: C16H19N3O5S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)N1CCOCC1)c1ccc(OC)cc1
InChI:   InChI=1/C16H19N3O5S/c1-18-15(16(20)19-7-9-24-10-8-19)11-14(17-25(18,21)22)12-3-5-13(23-2)6-4-12/h3-6,11H,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.41 g/mol  logS: -2.90917  SlogP: 0.4172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955122  Sterimol/B1: 2.84641  Sterimol/B2: 3.27564  Sterimol/B3: 5.61281
  Sterimol/B4: 8.19197  Sterimol/L: 15.5647 
 
 Surface and Volume Properties
  Accessible surface: 572.183  Positive charged surface: 394.791  Negative charged surface: 177.392  Volume: 317
  Hydrophobic surface: 443.576  Hydrophilic surface: 128.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.