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PUBCHEM-ZINC00983554

 MMsINC code: MMs02749200
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1ccc(OCC(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C21H26N2O4S/c24-21(23-18-9-5-2-6-10-18)16-27-19-11-13-20(14-12-19)28(25,26)22-15-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,18,22H,2,5-6,9-10,15-16H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.68485  SlogP: 3.2592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338861  Sterimol/B1: 2.097  Sterimol/B2: 3.28531  Sterimol/B3: 4.33723
  Sterimol/B4: 7.97755  Sterimol/L: 21.8851 
 
 Surface and Volume Properties
  Accessible surface: 714.836  Positive charged surface: 439.021  Negative charged surface: 275.816  Volume: 382.125
  Hydrophobic surface: 578.069  Hydrophilic surface: 136.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.