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CHEMBLOCK-ZINC04580578

 MMsINC code: MMs00559107
Type: Neutral
Formula: C18H27N3O4S
SMILES:   S(=O)(=O)(N1CCC(N2CCCCC2)(CC1)C(=O)N)c1ccc(OC)cc1
InChI:   InChI=1/C18H27N3O4S/c1-25-15-5-7-16(8-6-15)26(23,24)21-13-9-18(10-14-21,17(19)22)20-11-3-2-4-12-20/h5-8H,2-4,9-14H2,1H3,(H2,19,22)

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Potential Energy
Epot(MMFF94)=75.3505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.497 g/mol  logS: -2.8318  SlogP: 1.1897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083269  Sterimol/B1: 3.4982  Sterimol/B2: 3.91487  Sterimol/B3: 4.22729
  Sterimol/B4: 5.87135  Sterimol/L: 18.7901 
 
 Surface and Volume Properties
  Accessible surface: 599.033  Positive charged surface: 420.927  Negative charged surface: 178.106  Volume: 348.375
  Hydrophobic surface: 465.977  Hydrophilic surface: 133.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00559108
CHEMBLOCK-ZINC04580578