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SIAL-ZINC05345112

 MMsINC code: MMs03929841
Type: Neutral
Formula: C19H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C(OCCCC)=O)C=C(C)C)c1ccc(N)cc1
InChI:   InChI=1/C19H24N4O4S/c1-4-5-10-27-18(24)17-12-15(11-13(2)3)21-19(22-17)23-28(25,26)16-8-6-14(20)7-9-16/h6-9,11-12H,4-5,10,20H2,1-3H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -5.13456  SlogP: 3.2397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125354  Sterimol/B1: 3.0406  Sterimol/B2: 4.56332  Sterimol/B3: 4.86235
  Sterimol/B4: 9.28244  Sterimol/L: 17.994 
 
 Surface and Volume Properties
  Accessible surface: 683.142  Positive charged surface: 429.475  Negative charged surface: 253.667  Volume: 375
  Hydrophobic surface: 453.637  Hydrophilic surface: 229.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.