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PUBCHEM-ZINC02086258

 MMsINC code: MMs02871403
Type: Neutral
Formula: C22H27NOS
SMILES:   S(C(C(=O)NC1CCCCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H27NOS/c24-22(23-19-14-8-2-1-3-9-15-19)21(18-12-6-4-7-13-18)25-20-16-10-5-11-17-20/h4-7,10-13,16-17,19,21H,1-3,8-9,14-15H2,(H,23,24)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.53 g/mol  logS: -6.84833  SlogP: 5.8446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965438  Sterimol/B1: 2.49316  Sterimol/B2: 3.76826  Sterimol/B3: 3.82102
  Sterimol/B4: 7.79427  Sterimol/L: 16.6597 
 
 Surface and Volume Properties
  Accessible surface: 617.655  Positive charged surface: 384.529  Negative charged surface: 233.126  Volume: 358.625
  Hydrophobic surface: 561.547  Hydrophilic surface: 56.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.