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CHEMBRIDGE-ZINC04805878

 MMsINC code: MMs00787482
Type: Neutral
Formula: C16H19NO2S
SMILES:   S(CC(O)=O)c1c2cc(ccc2nc(C)c1CCC)C
InChI:   InChI=1/C16H19NO2S/c1-4-5-12-11(3)17-14-7-6-10(2)8-13(14)16(12)20-9-15(18)19/h6-8H,4-5,9H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -4.96888  SlogP: 3.98081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109204  Sterimol/B1: 2.41896  Sterimol/B2: 4.44992  Sterimol/B3: 5.49896
  Sterimol/B4: 6.84481  Sterimol/L: 13.8489 
 
 Surface and Volume Properties
  Accessible surface: 528.041  Positive charged surface: 321.352  Negative charged surface: 202.643  Volume: 282.75
  Hydrophobic surface: 368.148  Hydrophilic surface: 159.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00787483
CHEMBRIDGE-ZINC04805878