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NANOSIN-ZINC01509306

 MMsINC code: MMs02196210
Type: Neutral
Formula: C20H26N2O4S
SMILES:   S(=O)(=O)(N(CCN1CCOCC1)c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C20H26N2O4S/c1-17-3-9-20(10-4-17)27(23,24)22(12-11-21-13-15-26-16-14-21)18-5-7-19(25-2)8-6-18/h3-10H,11-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.504 g/mol  logS: -3.83597  SlogP: 2.53112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833356  Sterimol/B1: 2.30162  Sterimol/B2: 3.05785  Sterimol/B3: 5.5897
  Sterimol/B4: 11.6981  Sterimol/L: 16.0454 
 
 Surface and Volume Properties
  Accessible surface: 648.366  Positive charged surface: 446.949  Negative charged surface: 201.418  Volume: 369.375
  Hydrophobic surface: 577.543  Hydrophilic surface: 70.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02196211
NANOSIN-ZINC01509306