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COMGENEX-ZINC04913909

 MMsINC code: MMs01167737
Type: Neutral
Formula: C20H26N2O4S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)CC)CCCOC)C(OCC)=O
InChI:   InChI=1/C20H26N2O4S/c1-4-15-7-9-16(10-8-15)19(23)22(11-6-12-25-3)13-18-21-17(14-27-18)20(24)26-5-2/h7-10,14H,4-6,11-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.504 g/mol  logS: -4.08978  SlogP: 3.82747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197412  Sterimol/B1: 2.13978  Sterimol/B2: 4.42957  Sterimol/B3: 7.97585
  Sterimol/B4: 8.71794  Sterimol/L: 16.3563 
 
 Surface and Volume Properties
  Accessible surface: 709.057  Positive charged surface: 479.829  Negative charged surface: 229.228  Volume: 378.125
  Hydrophobic surface: 569.59  Hydrophilic surface: 139.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.