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IFLAB-ZINC04505316

 MMsINC code: MMs02056638
Type: Neutral
Formula: C15H23NO5S2
SMILES:   S(=O)(=O)(N(CCCC)C1CCS(=O)(=O)C1)c1ccc(OC)cc1
InChI:   InChI=1/C15H23NO5S2/c1-3-4-10-16(13-9-11-22(17,18)12-13)23(19,20)15-7-5-14(21-2)6-8-15/h5-8,13H,3-4,9-12H2,1-2H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.483 g/mol  logS: -2.8548  SlogP: 1.6731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187406  Sterimol/B1: 2.57206  Sterimol/B2: 3.3645  Sterimol/B3: 5.86009
  Sterimol/B4: 8.71363  Sterimol/L: 15.5144 
 
 Surface and Volume Properties
  Accessible surface: 565.577  Positive charged surface: 339.859  Negative charged surface: 225.718  Volume: 318.625
  Hydrophobic surface: 401.809  Hydrophilic surface: 163.768
 
 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.