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CHEMDIV-ZINC04757999

 MMsINC code: MMs00947565
Type: Neutral
Formula: C18H22N2O3S2
SMILES:   s1cccc1S(=O)(=O)CCC(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C18H22N2O3S2/c21-17(8-14-25(22,23)18-7-4-13-24-18)20-11-9-19(10-12-20)15-16-5-2-1-3-6-16/h1-7,13H,8-12,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.517 g/mol  logS: -3.25371  SlogP: 2.5227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429142  Sterimol/B1: 2.74509  Sterimol/B2: 2.80638  Sterimol/B3: 4.44652
  Sterimol/B4: 6.82141  Sterimol/L: 19.6596 
 
 Surface and Volume Properties
  Accessible surface: 635.507  Positive charged surface: 365.292  Negative charged surface: 270.215  Volume: 344.125
  Hydrophobic surface: 539.261  Hydrophilic surface: 96.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00947566
CHEMDIV-ZINC04757999