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IFLAB-ZINC04505328

 MMsINC code: MMs02056640
Type: Neutral
Formula: C15H23NO5S2
SMILES:   S(=O)(=O)(N(CC(C)C)C1CCS(=O)(=O)C1)c1ccc(OC)cc1
InChI:   InChI=1/C15H23NO5S2/c1-12(2)10-16(13-8-9-22(17,18)11-13)23(19,20)15-6-4-14(21-3)5-7-15/h4-7,12-13H,8-11H2,1-3H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=65.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.483 g/mol  logS: -2.54135  SlogP: 1.529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127823  Sterimol/B1: 3.9469  Sterimol/B2: 3.9951  Sterimol/B3: 4.31035
  Sterimol/B4: 7.17016  Sterimol/L: 14.7139 
 
 Surface and Volume Properties
  Accessible surface: 559.88  Positive charged surface: 327.649  Negative charged surface: 232.231  Volume: 315.75
  Hydrophobic surface: 389.926  Hydrophilic surface: 169.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.