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PUBCHEM-ZINC06595776

MMsINC code: MMs03813950

Type: Neutral
Formula: C19H20N4O3S2
SMILES:   S1C(CC(=O)N=C1N\N=C(\C)/c1sccc1)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C19H20N4O3S2/c1-3-26-14-8-6-13(7-9-14)20-18(25)16-11-17(24)21-19(28-16)23-22-12(2)15-5-4-10-27-15/h4-10,16H,3,11H2,1-2H3,(H,20,25)(H,21,23,24)/b22-12-/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=96.0631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -5.81778  SlogP: 3.4872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308337  Sterimol/B1: 3.65824  Sterimol/B2: 3.82047  Sterimol/B3: 4.59313
  Sterimol/B4: 7.5923  Sterimol/L: 21.5614 
 
 Surface and Volume Properties
  Accessible surface: 713.139  Positive charged surface: 394.528  Negative charged surface: 318.611  Volume: 371.5
  Hydrophobic surface: 519.391  Hydrophilic surface: 193.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.