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ASINEX-ZINC00790549

 MMsINC code: MMs00164743
Type: Neutral
Formula: C19H18N4O3S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C19H18N4O3S/c1-13-12-18(21-14(2)20-13)23-27(25,26)17-10-8-16(9-11-17)22-19(24)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,22,24)(H,20,21,23)

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Potential Energy
Epot(MMFF94)=46.8694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -4.53651  SlogP: 3.14654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077851  Sterimol/B1: 2.29623  Sterimol/B2: 2.88678  Sterimol/B3: 6.36997
  Sterimol/B4: 7.66967  Sterimol/L: 18.1245 
 
 Surface and Volume Properties
  Accessible surface: 625.207  Positive charged surface: 336.256  Negative charged surface: 288.951  Volume: 342.5
  Hydrophobic surface: 476.942  Hydrophilic surface: 148.265
 
 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.