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NIH-ZINC04704589

 MMsINC code: MMs02536080
Type: Neutral
Formula: C17H22N2O2S
SMILES:   S(=O)(=O)(CC(N1CCCCC1)C)c1c2ncccc2ccc1
InChI:   InChI=1/C17H22N2O2S/c1-14(19-11-3-2-4-12-19)13-22(20,21)16-9-5-7-15-8-6-10-18-17(15)16/h5-10,14H,2-4,11-13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.441 g/mol  logS: -3.09336  SlogP: 2.8829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723682  Sterimol/B1: 2.30693  Sterimol/B2: 2.43044  Sterimol/B3: 5.03833
  Sterimol/B4: 7.64337  Sterimol/L: 14.9491 
 
 Surface and Volume Properties
  Accessible surface: 541.104  Positive charged surface: 357.412  Negative charged surface: 177.327  Volume: 306
  Hydrophobic surface: 474.183  Hydrophilic surface: 66.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02536081
NIH-ZINC04704589