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PUBCHEM-ZINC00251803

 MMsINC code: MMs02645672
Type: Neutral
Formula: C13H22N2O3S2
SMILES:   s1cccc1C(N1CCOCC1)C(NS(=O)(=O)CC)C
InChI:   InChI=1/C13H22N2O3S2/c1-3-20(16,17)14-11(2)13(12-5-4-10-19-12)15-6-8-18-9-7-15/h4-5,10-11,13-14H,3,6-9H2,1-2H3/t11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.462 g/mol  logS: -1.81736  SlogP: 1.5447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212114  Sterimol/B1: 2.80971  Sterimol/B2: 3.47828  Sterimol/B3: 4.30942
  Sterimol/B4: 8.01573  Sterimol/L: 13.1312 
 
 Surface and Volume Properties
  Accessible surface: 516.416  Positive charged surface: 327.157  Negative charged surface: 189.259  Volume: 287.875
  Hydrophobic surface: 399.381  Hydrophilic surface: 117.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02645673
PUBCHEM-ZINC00251803