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ASINEX-ZINC01359991

 MMsINC code: MMs00245940
Type: Neutral
Formula: C22H24ClN3O3S
SMILES:   Clc1ccccc1S(=O)(=O)N1CC(CCC1)c1onc(n1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H24ClN3O3S/c1-15(2)16-9-11-17(12-10-16)21-24-22(29-25-21)18-6-5-13-26(14-18)30(27,28)20-8-4-3-7-19(20)23/h3-4,7-12,15,18H,5-6,13-14H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=84.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.971 g/mol  logS: -7.59225  SlogP: 5.0817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629183  Sterimol/B1: 3.79424  Sterimol/B2: 4.65932  Sterimol/B3: 4.68991
  Sterimol/B4: 6.40364  Sterimol/L: 18.2188 
 
 Surface and Volume Properties
  Accessible surface: 698.661  Positive charged surface: 394.256  Negative charged surface: 304.404  Volume: 399.375
  Hydrophobic surface: 554.201  Hydrophilic surface: 144.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.