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CHEMDIV-ZINC05067934

 MMsINC code: MMs00986753
Type: Neutral
Formula: C19H22N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(C)C)C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C19H22N4O3S2/c1-11(2)17(19(24)20-14-8-5-7-12(3)13(14)4)23-28(25,26)16-10-6-9-15-18(16)22-27-21-15/h5-11,17,23H,1-4H3,(H,20,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=94.5403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -5.09418  SlogP: 3.24974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145992  Sterimol/B1: 4.31656  Sterimol/B2: 4.36514  Sterimol/B3: 4.86235
  Sterimol/B4: 5.96955  Sterimol/L: 16.9163 
 
 Surface and Volume Properties
  Accessible surface: 617.418  Positive charged surface: 346.081  Negative charged surface: 271.337  Volume: 369.625
  Hydrophobic surface: 421.23  Hydrophilic surface: 196.188
 
 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.