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COMGENEX-ZINC06734068

 MMsINC code: MMs01196865
Type: Neutral
Formula: C22H26N2O2S
SMILES:   S1CC(=O)N(C1c1cc(NC(=O)CCCC)ccc1)c1ccccc1CC
InChI:   InChI=1/C22H26N2O2S/c1-3-5-13-20(25)23-18-11-8-10-17(14-18)22-24(21(26)15-27-22)19-12-7-6-9-16(19)4-2/h6-12,14,22H,3-5,13,15H2,1-2H3,(H,23,25)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -6.38768  SlogP: 5.25177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124241  Sterimol/B1: 4.53618  Sterimol/B2: 4.7162  Sterimol/B3: 4.91391
  Sterimol/B4: 5.76025  Sterimol/L: 17.6681 
 
 Surface and Volume Properties
  Accessible surface: 667.984  Positive charged surface: 425.363  Negative charged surface: 242.62  Volume: 380.25
  Hydrophobic surface: 511.481  Hydrophilic surface: 156.503
 
 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.