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NIH-ZINC04079372

 MMsINC code: MMs02530473
Type: Neutral
Formula: C24H38N4O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCCN(Cc1ccccc1)C)N1CCC2(OCCO2)CC1
InChI:   InChI=1/C24H38N4O5S/c1-26(20-21-6-3-2-4-7-21)13-5-12-25-23(29)22-8-14-27(15-9-22)34(30,31)28-16-10-24(11-17-28)32-18-19-33-24/h2-4,6-7,22H,5,8-20H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.657 g/mol  logS: -2.6389  SlogP: 1.6868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288789  Sterimol/B1: 2.65102  Sterimol/B2: 4.80572  Sterimol/B3: 5.19895
  Sterimol/B4: 5.91543  Sterimol/L: 25.5469 
 
 Surface and Volume Properties
  Accessible surface: 820.816  Positive charged surface: 628.966  Negative charged surface: 191.849  Volume: 471
  Hydrophobic surface: 711.345  Hydrophilic surface: 109.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02530474
NIH-ZINC04079372