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ASINEX-ZINC00823265

 MMsINC code: MMs00181853
Type: Neutral
Formula: C24H32N2O7S2
SMILES:   S(=O)(=O)(CCN1CCOCC1)c1ccc(Oc2ccc(S(=O)(=O)CCN3CCOCC3)cc2)cc
1
InChI:   InChI=1/C24H32N2O7S2/c27-34(28,19-13-25-9-15-31-16-10-25)23-5-1-21(2-6-23)33-22-3-7-24(8-4-22)35(29,30)20-14-26-11-17-32-18-12-26/h1-8H,9-20H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.659 g/mol  logS: -3.82771  SlogP: 1.6907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348948  Sterimol/B1: 3.43581  Sterimol/B2: 4.22808  Sterimol/B3: 4.43919
  Sterimol/B4: 6.34109  Sterimol/L: 25.506 
 
 Surface and Volume Properties
  Accessible surface: 834.248  Positive charged surface: 575.852  Negative charged surface: 258.397  Volume: 468
  Hydrophobic surface: 689.079  Hydrophilic surface: 145.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs00181854
ASINEX-ZINC00823265