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ASINEX-ZINC00922833

 MMsINC code: MMs00222026
Type: Neutral
Formula: C26H31N3O5S2
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(OC)ccc1)c1ccc(S(=O)(=O)N(Cc2ccccc2)
CC)cc1
InChI:   InChI=1/C26H31N3O5S2/c1-3-28(21-22-8-5-4-6-9-22)35(30,31)25-12-14-26(15-13-25)36(32,33)29-18-16-27(17-19-29)23-10-7-11-24(20-23)34-2/h4-15,20H,3,16-19,21H2,1-2H3

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Potential Energy
Epot(MMFF94)=152.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.682 g/mol  logS: -5.22808  SlogP: 3.6833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226208  Sterimol/B1: 2.48805  Sterimol/B2: 4.19148  Sterimol/B3: 4.60595
  Sterimol/B4: 8.25308  Sterimol/L: 24.544 
 
 Surface and Volume Properties
  Accessible surface: 797.18  Positive charged surface: 496.24  Negative charged surface: 300.94  Volume: 481.625
  Hydrophobic surface: 651.827  Hydrophilic surface: 145.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.