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PUBCHEM-ZINC06095548

 MMsINC code: MMs03541627
Type: Neutral
Formula: C19H23NOS
SMILES:   s1cccc1/C(=C/C(O)CN1CCCCC1)/c1ccccc1
InChI:   InChI=1/C19H23NOS/c21-17(15-20-11-5-2-6-12-20)14-18(19-10-7-13-22-19)16-8-3-1-4-9-16/h1,3-4,7-10,13-14,17,21H,2,5-6,11-12,15H2/b18-14-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.465 g/mol  logS: -3.89792  SlogP: 3.84389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103126  Sterimol/B1: 3.21726  Sterimol/B2: 3.49573  Sterimol/B3: 4.65527
  Sterimol/B4: 7.22594  Sterimol/L: 16.2496 
 
 Surface and Volume Properties
  Accessible surface: 577.466  Positive charged surface: 370.569  Negative charged surface: 206.898  Volume: 324.125
  Hydrophobic surface: 534.277  Hydrophilic surface: 43.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03541628
PUBCHEM-ZINC06095548