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CHEMBRIDGE-ZINC04663385

 MMsINC code: MMs00775281
Type: Neutral
Formula: C16H19NO2S
SMILES:   S(CC(O)=O)c1c2c(nc(C)c1CCC)c(ccc2)C
InChI:   InChI=1/C16H19NO2S/c1-4-6-12-11(3)17-15-10(2)7-5-8-13(15)16(12)20-9-14(18)19/h5,7-8H,4,6,9H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -4.65543  SlogP: 3.98081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110396  Sterimol/B1: 2.52314  Sterimol/B2: 3.26603  Sterimol/B3: 4.0755
  Sterimol/B4: 8.96368  Sterimol/L: 12.9784 
 
 Surface and Volume Properties
  Accessible surface: 526.939  Positive charged surface: 324.603  Negative charged surface: 198.29  Volume: 284.125
  Hydrophobic surface: 373.885  Hydrophilic surface: 153.054
 
 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


MMs00775282
CHEMBRIDGE-ZINC04663385