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IFLAB-ZINC05146921

 MMsINC code: MMs02072787
Type: Neutral
Formula: C22H27N3O2S
SMILES:   S1C=C(n2cc(nc12)-c1ccc(OCC)cc1)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C22H27N3O2S/c1-3-27-18-10-8-16(9-11-18)20-13-25-17(14-28-22(25)24-20)12-21(26)23-19-7-5-4-6-15(19)2/h8-11,13-15,19H,3-7,12H2,1-2H3,(H,23,26)/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -5.89767  SlogP: 4.9379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459136  Sterimol/B1: 2.47145  Sterimol/B2: 3.63044  Sterimol/B3: 3.84128
  Sterimol/B4: 10.3772  Sterimol/L: 18.9603 
 
 Surface and Volume Properties
  Accessible surface: 709.24  Positive charged surface: 453.225  Negative charged surface: 256.015  Volume: 390.625
  Hydrophobic surface: 593.867  Hydrophilic surface: 115.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.