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CHEMDIV-ZINC06857621

 MMsINC code: MMs01047375
Type: Neutral
Formula: C22H26N2O2S
SMILES:   S1c2c(N(CC1C)C(=O)CCC(=O)NCCCc1ccccc1)cccc2
InChI:   InChI=1/C22H26N2O2S/c1-17-16-24(19-11-5-6-12-20(19)27-17)22(26)14-13-21(25)23-15-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,17H,7,10,13-16H2,1H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -4.94598  SlogP: 4.04297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229771  Sterimol/B1: 1.969  Sterimol/B2: 3.69371  Sterimol/B3: 3.74907
  Sterimol/B4: 9.25959  Sterimol/L: 21.7265 
 
 Surface and Volume Properties
  Accessible surface: 696.915  Positive charged surface: 446.987  Negative charged surface: 249.928  Volume: 377.125
  Hydrophobic surface: 576.032  Hydrophilic surface: 120.883
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.