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CHEMDIV-ZINC06800325

 MMsINC code: MMs01028838
Type: Neutral
Formula: C17H21N3O4S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)N1CCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C17H21N3O4S/c1-19-16(17(21)20-10-4-3-5-11-20)12-15(18-25(19,22)23)13-6-8-14(24-2)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.438 g/mol  logS: -3.37184  SlogP: 1.5709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987208  Sterimol/B1: 3.0274  Sterimol/B2: 3.06029  Sterimol/B3: 5.318
  Sterimol/B4: 8.3805  Sterimol/L: 15.4868 
 
 Surface and Volume Properties
  Accessible surface: 582.079  Positive charged surface: 391.051  Negative charged surface: 191.027  Volume: 326
  Hydrophobic surface: 466.482  Hydrophilic surface: 115.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.