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PUBCHEM-ZINC01848520

 MMsINC code: MMs02824896
Type: Neutral
Formula: C16H19NO3S
SMILES:   S(O)(=O)(=O)c1cc(ccc1)CN(CC)c1cc(ccc1)C
InChI:   InChI=1/C16H19NO3S/c1-3-17(15-8-4-6-13(2)10-15)12-14-7-5-9-16(11-14)21(18,19)20/h4-11H,3,12H2,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -3.93139  SlogP: 2.96892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123438  Sterimol/B1: 2.44075  Sterimol/B2: 3.04579  Sterimol/B3: 4.90103
  Sterimol/B4: 8.20548  Sterimol/L: 15.4496 
 
 Surface and Volume Properties
  Accessible surface: 530.623  Positive charged surface: 289.981  Negative charged surface: 240.642  Volume: 290.75
  Hydrophobic surface: 373.893  Hydrophilic surface: 156.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02824897
PUBCHEM-ZINC01848520