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COMGENEX-ZINC04379539

 MMsINC code: MMs01135145
Type: Neutral
Formula: C23H30N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)CCC)CCCOC)c1ccccc1
InChI:   InChI=1/C23H30N2O3S/c1-3-8-21(26)24(13-7-15-28-2)17-22(27)25-14-11-20-19(12-16-29-20)23(25)18-9-5-4-6-10-18/h4-6,9-10,12,16,23H,3,7-8,11,13-15,17H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -4.3188  SlogP: 3.98287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247707  Sterimol/B1: 2.54085  Sterimol/B2: 4.475  Sterimol/B3: 7.04171
  Sterimol/B4: 9.17131  Sterimol/L: 18.362 
 
 Surface and Volume Properties
  Accessible surface: 695.64  Positive charged surface: 487.631  Negative charged surface: 208.009  Volume: 411
  Hydrophobic surface: 630.682  Hydrophilic surface: 64.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.