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PUBCHEM-ZINC02842784

 MMsINC code: MMs02935724
Type: Neutral
Formula: C14H23NO3S2
SMILES:   S(=O)(=O)(NCCSC(C)(C)C)c1ccc(OCC)cc1
InChI:   InChI=1/C14H23NO3S2/c1-5-18-12-6-8-13(9-7-12)20(16,17)15-10-11-19-14(2,3)4/h6-9,15H,5,10-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.474 g/mol  logS: -3.57396  SlogP: 2.8953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060346  Sterimol/B1: 2.30241  Sterimol/B2: 3.42315  Sterimol/B3: 4.06182
  Sterimol/B4: 8.32364  Sterimol/L: 17.2727 
 
 Surface and Volume Properties
  Accessible surface: 586.516  Positive charged surface: 360.026  Negative charged surface: 226.49  Volume: 301.5
  Hydrophobic surface: 395.369  Hydrophilic surface: 191.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.