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PUBCHEM-ZINC00000748

 MMsINC code: MMs02625238
Type: Neutral
Formula: C16H25NO2S
SMILES:   S1c2c(CCC1)cccc2OCC(O)CNC(C)(C)C
InChI:   InChI=1/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.447 g/mol  logS: -3.38833  SlogP: 2.85267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410973  Sterimol/B1: 2.36125  Sterimol/B2: 4.59663  Sterimol/B3: 4.87684
  Sterimol/B4: 5.36162  Sterimol/L: 17.2422 
 
 Surface and Volume Properties
  Accessible surface: 568.31  Positive charged surface: 392.415  Negative charged surface: 175.895  Volume: 301.875
  Hydrophobic surface: 421.084  Hydrophilic surface: 147.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02625239
PUBCHEM-ZINC00000748