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CHEMBRIDGE-ZINC00656267

 MMsINC code: MMs00638125
Type: Neutral
Formula: C22H25NOS
SMILES:   S(C(C(=O)NCCC=1CCCCC=1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H25NOS/c24-22(23-17-16-18-10-4-1-5-11-18)21(19-12-6-2-7-13-19)25-20-14-8-3-9-15-20/h2-3,6-10,12-15,21H,1,4-5,11,16-17H2,(H,23,24)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.514 g/mol  logS: -6.3141  SlogP: 5.6222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578252  Sterimol/B1: 2.50251  Sterimol/B2: 3.57551  Sterimol/B3: 3.95852
  Sterimol/B4: 7.79121  Sterimol/L: 18.9428 
 
 Surface and Volume Properties
  Accessible surface: 646.793  Positive charged surface: 406.239  Negative charged surface: 240.554  Volume: 360.125
  Hydrophobic surface: 573.202  Hydrophilic surface: 73.591
 
 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.