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ENAMINE-ZINC03571983

 MMsINC code: MMs01514209
Type: Tautomer
Formula: C24H24N4O3S2
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CCN(S(=O)(=O)c2ccc(cc2)C)CC1)-c1ccccc1
InChI:   InChI=1/C24H24N4O3S2/c1-17-7-9-19(10-8-17)33(30,31)28-13-11-27(12-14-28)15-21-25-23(29)22-20(16-32-24(22)26-21)18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3,(H,25,26,29)

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Potential Energy
Epot(MMFF94)=111.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.613 g/mol  logS: -6.81139  SlogP: 3.50342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370515  Sterimol/B1: 2.46223  Sterimol/B2: 2.52585  Sterimol/B3: 5.66984
  Sterimol/B4: 7.95625  Sterimol/L: 22.1199 
 
 Surface and Volume Properties
  Accessible surface: 733.589  Positive charged surface: 423.578  Negative charged surface: 310.012  Volume: 431.5
  Hydrophobic surface: 613.986  Hydrophilic surface: 119.603
 
 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: 0
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MMs01514208
ENAMINE-ZINC03571983