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PUBCHEM-ZINC02902459

 MMsINC code: MMs02956603
Type: Neutral
Formula: C18H19N3O4S3
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1scc(S(=O)(=O)N2CCOCC2)c1
InChI:   InChI=1/C18H19N3O4S3/c19-10-14-13-3-1-2-4-15(13)27-18(14)20-17(22)16-9-12(11-26-16)28(23,24)21-5-7-25-8-6-21/h9,11H,1-8H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.565 g/mol  logS: -4.77133  SlogP: 2.83322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309137  Sterimol/B1: 3.06409  Sterimol/B2: 4.37707  Sterimol/B3: 4.84761
  Sterimol/B4: 5.36966  Sterimol/L: 19.5547 
 
 Surface and Volume Properties
  Accessible surface: 655.989  Positive charged surface: 395.177  Negative charged surface: 260.812  Volume: 367
  Hydrophobic surface: 486.433  Hydrophilic surface: 169.556
 
 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: no related molecules available.