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ASINEX-ZINC00797063

 MMsINC code: MMs00168181
Type: Neutral
Formula: C17H26N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCC(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C17H26N2O4S/c1-13(2)12-18-17(20)14-8-10-19(11-9-14)24(21,22)16-6-4-15(23-3)5-7-16/h4-7,13-14H,8-12H2,1-3H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.471 g/mol  logS: -2.561  SlogP: 1.8681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551486  Sterimol/B1: 2.3783  Sterimol/B2: 2.63364  Sterimol/B3: 5.85081
  Sterimol/B4: 6.03016  Sterimol/L: 20.0553 
 
 Surface and Volume Properties
  Accessible surface: 624.833  Positive charged surface: 432.438  Negative charged surface: 192.396  Volume: 337
  Hydrophobic surface: 485.702  Hydrophilic surface: 139.131
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.