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IFLAB-ZINC04139519

 MMsINC code: MMs02021808
Type: Neutral
Formula: C18H24N2O3S2
SMILES:   s1cccc1C(N1CCOCC1)C(NS(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C18H24N2O3S2/c1-14-5-7-16(8-6-14)25(21,22)19-15(2)18(17-4-3-13-24-17)20-9-11-23-12-10-20/h3-8,13,15,18-19H,9-12H2,1-2H3/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.533 g/mol  logS: -3.78793  SlogP: 2.89232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166879  Sterimol/B1: 3.44464  Sterimol/B2: 4.76453  Sterimol/B3: 5.40566
  Sterimol/B4: 5.97048  Sterimol/L: 15.5296 
 
 Surface and Volume Properties
  Accessible surface: 555.439  Positive charged surface: 338.857  Negative charged surface: 216.582  Volume: 348.25
  Hydrophobic surface: 461.805  Hydrophilic surface: 93.634
 
 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


MMs02021809
IFLAB-ZINC04139519