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NCID-ZINC01712603

 MMsINC code: MMs02339326
Type: Neutral
Formula: C22H31NOS
SMILES:   S(C(=O)C(C1CCCC=C1)c1ccccc1)CCCCN1CCCC1
InChI:   InChI=1/C22H31NOS/c24-22(25-18-10-9-17-23-15-7-8-16-23)21(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1,3-5,11-13,20-21H,2,6-10,14-18H2/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.562 g/mol  logS: -5.16442  SlogP: 5.2623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478063  Sterimol/B1: 2.52372  Sterimol/B2: 3.47565  Sterimol/B3: 4.09208
  Sterimol/B4: 9.80505  Sterimol/L: 19.5053 
 
 Surface and Volume Properties
  Accessible surface: 683.715  Positive charged surface: 497.773  Negative charged surface: 185.942  Volume: 378.125
  Hydrophobic surface: 614.864  Hydrophilic surface: 68.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02339327
NCID-ZINC01712603