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CHEMBLOCK-ZINC04597935

 MMsINC code: MMs00560721
Type: Neutral
Formula: C17H22N2O2S2
SMILES:   s1c(C)c(S(=O)(=O)N2CCN(CC2)Cc2ccccc2)cc1C
InChI:   InChI=1/C17H22N2O2S2/c1-14-12-17(15(2)22-14)23(20,21)19-10-8-18(9-11-19)13-16-6-4-3-5-7-16/h3-7,12H,8-11,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.507 g/mol  logS: -3.3936  SlogP: 3.13784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986879  Sterimol/B1: 2.33162  Sterimol/B2: 3.72862  Sterimol/B3: 4.77949
  Sterimol/B4: 7.03359  Sterimol/L: 16.2272 
 
 Surface and Volume Properties
  Accessible surface: 574.694  Positive charged surface: 339.737  Negative charged surface: 234.957  Volume: 326.5
  Hydrophobic surface: 515.422  Hydrophilic surface: 59.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00560722
CHEMBLOCK-ZINC04597935