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IFLAB-ZINC04139520

 MMsINC code: MMs02021810
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3903 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: 0.134779  Sterimol/B1: 2.80572  Sterimol/B2: 4.60391  Sterimol/B3: 6.27745
  Sterimol/B4: 7.32023  Sterimol/L: 15.5677 
 
 Surface and Volume Properties
  Accessible surface: 599.398  Positive charged surface: 360.265  Negative charged surface: 239.133  Volume: 346.875
  Hydrophobic surface: 505.06  Hydrophilic surface: 94.338
 
 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


MMs02021811
IFLAB-ZINC04139520