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ASINEX-ZINC00934001

 MMsINC code: MMs00226155
Type: Neutral
Formula: C29H30N2O4S2
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C)CCc1ccccc1)c1ccc(S(=O)(=O)NCc2ccccc
2)cc1
InChI:   InChI=1/C29H30N2O4S2/c1-24-12-14-27(15-13-24)23-31(21-20-25-8-4-2-5-9-25)37(34,35)29-18-16-28(17-19-29)36(32,33)30-22-26-10-6-3-7-11-26/h2-19,30H,20-23H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.701 g/mol  logS: -6.97551  SlogP: 5.43989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559877  Sterimol/B1: 2.31966  Sterimol/B2: 3.84013  Sterimol/B3: 5.8525
  Sterimol/B4: 11.3445  Sterimol/L: 21.8076 
 
 Surface and Volume Properties
  Accessible surface: 841.133  Positive charged surface: 445.162  Negative charged surface: 395.971  Volume: 499.25
  Hydrophobic surface: 711.87  Hydrophilic surface: 129.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.