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SPECS-ZINC04568475

 MMsINC code: MMs03939364
Type: Neutral
Formula: C17H27NO2S
SMILES:   S(CCOCCN1CC(OC(C1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C17H27NO2S/c1-14-4-6-17(7-5-14)21-11-10-19-9-8-18-12-15(2)20-16(3)13-18/h4-7,15-16H,8-13H2,1-3H3/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.474 g/mol  logS: -3.86663  SlogP: 3.21292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844668  Sterimol/B1: 3.07833  Sterimol/B2: 4.21855  Sterimol/B3: 4.88556
  Sterimol/B4: 6.55749  Sterimol/L: 17.8395 
 
 Surface and Volume Properties
  Accessible surface: 629.455  Positive charged surface: 450.561  Negative charged surface: 178.894  Volume: 322.375
  Hydrophobic surface: 539.773  Hydrophilic surface: 89.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03939365
SPECS-ZINC04568475