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COMGENEX-ZINC04762802

 MMsINC code: MMs01158728
Type: Neutral
Formula: C21H30N2O3S
SMILES:   S1CCN(C(=O)CC(C)C)C12CCN(CC2)C(=O)COCc1ccccc1
InChI:   InChI=1/C21H30N2O3S/c1-17(2)14-19(24)23-12-13-27-21(23)8-10-22(11-9-21)20(25)16-26-15-18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.548 g/mol  logS: -4.62287  SlogP: 3.4098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590941  Sterimol/B1: 2.47805  Sterimol/B2: 2.91062  Sterimol/B3: 4.46605
  Sterimol/B4: 9.60476  Sterimol/L: 18.0876 
 
 Surface and Volume Properties
  Accessible surface: 673.724  Positive charged surface: 463.501  Negative charged surface: 210.224  Volume: 383.25
  Hydrophobic surface: 551.419  Hydrophilic surface: 122.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.