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IBS-ZINC05244350

 MMsINC code: MMs01933521
Type: Neutral
Formula: C23H31NO2S
SMILES:   s1cccc1C(=O)NCCC(C1CCCCC1)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C23H31NO2S/c1-17(2)26-20-12-10-19(11-13-20)21(18-7-4-3-5-8-18)14-15-24-23(25)22-9-6-16-27-22/h6,9-13,16-18,21H,3-5,7-8,14-15H2,1-2H3,(H,24,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.572 g/mol  logS: -7.0629  SlogP: 6.0193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974403  Sterimol/B1: 1.98031  Sterimol/B2: 3.45108  Sterimol/B3: 4.57495
  Sterimol/B4: 12.7317  Sterimol/L: 17.1057 
 
 Surface and Volume Properties
  Accessible surface: 703.421  Positive charged surface: 452.199  Negative charged surface: 251.221  Volume: 398.625
  Hydrophobic surface: 608.652  Hydrophilic surface: 94.769
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.