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ENAMINE-ZINC03440632

 MMsINC code: MMs01443851
Type: Neutral
Formula: C16H19NO2S
SMILES:   s1c2c(nc1CC1(CCCCC1)CC(O)=O)cccc2
InChI:   InChI=1/C16H19NO2S/c18-15(19)11-16(8-4-1-5-9-16)10-14-17-12-6-2-3-7-13(12)20-14/h2-3,6-7H,1,4-5,8-11H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -4.49043  SlogP: 4.26397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11317  Sterimol/B1: 2.84074  Sterimol/B2: 4.5523  Sterimol/B3: 4.63759
  Sterimol/B4: 5.00233  Sterimol/L: 14.1008 
 
 Surface and Volume Properties
  Accessible surface: 487.837  Positive charged surface: 307.319  Negative charged surface: 180.518  Volume: 274.25
  Hydrophobic surface: 407.761  Hydrophilic surface: 80.076
 
 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


MMs01443852
ENAMINE-ZINC03440632