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COMGENEX-ZINC06733712

 MMsINC code: MMs01196525
Type: Neutral
Formula: C23H28N2O2S
SMILES:   S1CC(=O)N(C1c1cc(NC(=O)CCCCCC)ccc1)c1cc(ccc1)C
InChI:   InChI=1/C23H28N2O2S/c1-3-4-5-6-13-21(26)24-19-11-8-10-18(15-19)23-25(22(27)16-28-23)20-12-7-9-17(2)14-20/h7-12,14-15,23H,3-6,13,16H2,1-2H3,(H,24,26)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.555 g/mol  logS: -7.21635  SlogP: 5.77802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500605  Sterimol/B1: 2.85759  Sterimol/B2: 5.17028  Sterimol/B3: 5.48749
  Sterimol/B4: 6.29011  Sterimol/L: 20.6579 
 
 Surface and Volume Properties
  Accessible surface: 715.221  Positive charged surface: 474.774  Negative charged surface: 240.447  Volume: 397.875
  Hydrophobic surface: 571.067  Hydrophilic surface: 144.154
 
 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.