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CHEMDIV-ZINC05005171

 MMsINC code: MMs00977838
Type: Neutral
Formula: C19H26N4O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(OCC)cc1)c1c(n[nH]c1C)C
InChI:   InChI=1/C19H26N4O4S/c1-4-27-17-9-7-16(8-10-17)20-19(24)15-6-5-11-23(12-15)28(25,26)18-13(2)21-22-14(18)3/h7-10,15H,4-6,11-12H2,1-3H3,(H,20,24)(H,21,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=72.4464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.507 g/mol  logS: -3.04414  SlogP: 2.46464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542516  Sterimol/B1: 4.02171  Sterimol/B2: 4.16858  Sterimol/B3: 4.80094
  Sterimol/B4: 5.52463  Sterimol/L: 20.1388 
 
 Surface and Volume Properties
  Accessible surface: 655.867  Positive charged surface: 426.741  Negative charged surface: 229.126  Volume: 374
  Hydrophobic surface: 484.252  Hydrophilic surface: 171.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.