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ENAMINE-ZINC03262832

 MMsINC code: MMs01337743
Type: Neutral
Formula: C26H30N4O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCN(CC(=O)Nc1ccc(cc1)C)CC(=O)Nc1ccc(cc
1)C
InChI:   InChI=1/C26H30N4O4S/c1-19-3-9-22(10-4-19)28-25(31)17-30(18-26(32)29-23-11-5-20(2)6-12-23)16-15-21-7-13-24(14-8-21)35(27,33)34/h3-14H,15-18H2,1-2H3,(H,28,31)(H,29,32)(H2,27,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.616 g/mol  logS: -6.48511  SlogP: 3.07271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547401  Sterimol/B1: 2.28354  Sterimol/B2: 2.87181  Sterimol/B3: 5.10127
  Sterimol/B4: 13.3405  Sterimol/L: 21.6379 
 
 Surface and Volume Properties
  Accessible surface: 836.235  Positive charged surface: 496.558  Negative charged surface: 339.677  Volume: 465.75
  Hydrophobic surface: 640.782  Hydrophilic surface: 195.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01337744
ENAMINE-ZINC03262832