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ASINEX-ZINC00918565

 MMsINC code: MMs00219978
Type: Neutral
Formula: C24H24N2O4S2
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(cc1)C)CC1=Cc2cc(OCC)ccc2NC1=O
InChI:   InChI=1/C24H24N2O4S2/c1-3-30-20-8-11-23-18(14-20)13-19(24(27)25-23)15-26(16-21-5-4-12-31-21)32(28,29)22-9-6-17(2)7-10-22/h4-14H,3,15-16H2,1-2H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.598 g/mol  logS: -6.35876  SlogP: 4.94822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800275  Sterimol/B1: 3.55924  Sterimol/B2: 4.05884  Sterimol/B3: 4.73788
  Sterimol/B4: 6.75375  Sterimol/L: 19.5088 
 
 Surface and Volume Properties
  Accessible surface: 684.737  Positive charged surface: 381.249  Negative charged surface: 303.488  Volume: 425
  Hydrophobic surface: 546.596  Hydrophilic surface: 138.141
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.