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IBS-ZINC04880727

 MMsINC code: MMs01904504
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   S1\C(\NC(=O)CC1C(=O)Nc1ccc(OCC)cc1)=N/N=C(\C)/c1sccc1
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)=75.8397 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: 0.0250804  Sterimol/B1: 3.71515  Sterimol/B2: 3.85755  Sterimol/B3: 4.00981
  Sterimol/B4: 6.275  Sterimol/L: 24.003 
 
 Surface and Volume Properties
  Accessible surface: 709.233  Positive charged surface: 387.258  Negative charged surface: 321.975  Volume: 371
  Hydrophobic surface: 516.132  Hydrophilic surface: 193.101
 
 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.