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CHEMBLOCK-ZINC00067594

 MMsINC code: MMs00493351
Type: Neutral
Formula: C18H22N2O3S
SMILES:   S1\C(=C\c2cc(OC)c(OC)cc2)\C(=O)N=C1N1CCCCCC1
InChI:   InChI=1/C18H22N2O3S/c1-22-14-8-7-13(11-15(14)23-2)12-16-17(21)19-18(24-16)20-9-5-3-4-6-10-20/h7-8,11-12H,3-6,9-10H2,1-2H3/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -4.13612  SlogP: 3.5501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377792  Sterimol/B1: 1.98612  Sterimol/B2: 3.39472  Sterimol/B3: 3.85955
  Sterimol/B4: 7.52558  Sterimol/L: 16.6214 
 
 Surface and Volume Properties
  Accessible surface: 601.975  Positive charged surface: 452.34  Negative charged surface: 149.635  Volume: 327.625
  Hydrophobic surface: 491.809  Hydrophilic surface: 110.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.