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PUBCHEM-ZINC05601295

 MMsINC code: MMs03320698
Type: Neutral
Formula: C17H21NO3S
SMILES:   s1cccc1C(O)(C#CC(C)=C)C(OC1CCN(CC1)C)=O
InChI:   InChI=1/C17H21NO3S/c1-13(2)6-9-17(20,15-5-4-12-22-15)16(19)21-14-7-10-18(3)11-8-14/h4-5,12,14,20H,1,7-8,10-11H2,2-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -4.20278  SlogP: 2.46411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645816  Sterimol/B1: 2.0566  Sterimol/B2: 3.67508  Sterimol/B3: 3.80993
  Sterimol/B4: 9.99498  Sterimol/L: 16.2161 
 
 Surface and Volume Properties
  Accessible surface: 611.203  Positive charged surface: 393.9  Negative charged surface: 217.303  Volume: 315.625
  Hydrophobic surface: 511.142  Hydrophilic surface: 100.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03320699
PUBCHEM-ZINC05601295