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CHEMDIV-ZINC06800317

 MMsINC code: MMs01028829
Type: Neutral
Formula: C18H23N3O4S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)N1CCCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C18H23N3O4S/c1-20-17(18(22)21-11-5-3-4-6-12-21)13-16(19-26(20,23)24)14-7-9-15(25-2)10-8-14/h7-10,13H,3-6,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -3.57361  SlogP: 1.961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785109  Sterimol/B1: 2.40521  Sterimol/B2: 3.56028  Sterimol/B3: 5.91389
  Sterimol/B4: 6.79427  Sterimol/L: 17.6062 
 
 Surface and Volume Properties
  Accessible surface: 587.512  Positive charged surface: 395.564  Negative charged surface: 191.948  Volume: 341.125
  Hydrophobic surface: 476.234  Hydrophilic surface: 111.278
 
 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.