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PUBCHEM-ZINC02734247

 MMsINC code: MMs02913076
Type: Neutral
Formula: C21H25NOS
SMILES:   S(C(C(=O)NC1CCCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25NOS/c23-21(22-18-13-7-1-2-8-14-18)20(17-11-5-3-6-12-17)24-19-15-9-4-10-16-19/h3-6,9-12,15-16,18,20H,1-2,7-8,13-14H2,(H,22,23)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.503 g/mol  logS: -6.33311  SlogP: 5.4545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101515  Sterimol/B1: 2.50944  Sterimol/B2: 3.51706  Sterimol/B3: 4.01742
  Sterimol/B4: 7.59739  Sterimol/L: 17.009 
 
 Surface and Volume Properties
  Accessible surface: 600.97  Positive charged surface: 378.152  Negative charged surface: 222.818  Volume: 348.25
  Hydrophobic surface: 543.819  Hydrophilic surface: 57.151
 
 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.