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ASINEX-ZINC00827252

 MMsINC code: MMs00183621
Type: Neutral
Formula: C19H19N3O4S2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1
InChI:   InChI=1/C19H19N3O4S2/c20-12-16-15-5-2-6-17(15)27-19(16)21-18(23)13-3-1-4-14(11-13)28(24,25)22-7-9-26-10-8-22/h1,3-4,11H,2,5-10H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.51 g/mol  logS: -4.44944  SlogP: 2.38162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308548  Sterimol/B1: 2.50442  Sterimol/B2: 3.2161  Sterimol/B3: 4.09858
  Sterimol/B4: 8.16644  Sterimol/L: 19.1987 
 
 Surface and Volume Properties
  Accessible surface: 647.209  Positive charged surface: 407.921  Negative charged surface: 239.288  Volume: 358.5
  Hydrophobic surface: 483.036  Hydrophilic surface: 164.173
 
 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.