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PUBCHEM-ZINC04490843

 MMsINC code: MMs03126019
Type: Neutral
Formula: C19H22N4O3S2
SMILES:   s1c(C)c(nc1NC(=O)CN(S(=O)(=O)c1c2ncccc2ccc1)C(C)C)C
InChI:   InChI=1/C19H22N4O3S2/c1-12(2)23(11-17(24)22-19-21-13(3)14(4)27-19)28(25,26)16-9-5-7-15-8-6-10-20-18(15)16/h5-10,12H,11H2,1-4H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=94.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -4.63598  SlogP: 3.34594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17742  Sterimol/B1: 2.53106  Sterimol/B2: 5.25013  Sterimol/B3: 5.79058
  Sterimol/B4: 6.05361  Sterimol/L: 14.1834 
 
 Surface and Volume Properties
  Accessible surface: 584.919  Positive charged surface: 345.821  Negative charged surface: 236.395  Volume: 371.875
  Hydrophobic surface: 461.533  Hydrophilic surface: 123.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.