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ENAMINE-ZINC03571983

 MMsINC code: MMs01514208
Type: Neutral
Formula: C24H25N4O3S2+
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+]1CCN(S(=O)(=O)c2ccc(cc2)C)CC1)-c1cc
ccc1
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)/p+1

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Potential Energy
Epot(MMFF94)=81.6239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.621 g/mol  logS: -6.787  SlogP: 2.08632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676294  Sterimol/B1: 1.98299  Sterimol/B2: 3.85692  Sterimol/B3: 4.35886
  Sterimol/B4: 8.81629  Sterimol/L: 19.3438 
 
 Surface and Volume Properties
  Accessible surface: 732.462  Positive charged surface: 432.983  Negative charged surface: 299.479  Volume: 439.875
  Hydrophobic surface: 582.803  Hydrophilic surface: 149.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01514209
ENAMINE-ZINC03571983