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IBS-ZINC02421021

 MMsINC code: MMs01858461
Type: Neutral
Formula: C19H20N4O2S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1NCC=C)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C19H20N4O2S/c1-4-11-20-18-19(22-17-8-6-5-7-16(17)21-18)23-26(24,25)15-10-9-13(2)14(3)12-15/h4-10,12H,1,11H2,2-3H3,(H,20,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=79.6148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -4.20897  SlogP: 3.64534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136728  Sterimol/B1: 2.28246  Sterimol/B2: 3.73889  Sterimol/B3: 6.84482
  Sterimol/B4: 8.49516  Sterimol/L: 15.4214 
 
 Surface and Volume Properties
  Accessible surface: 609.931  Positive charged surface: 339.68  Negative charged surface: 270.251  Volume: 343.875
  Hydrophobic surface: 431.41  Hydrophilic surface: 178.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.