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COMGENEX-ZINC00962790

 MMsINC code: MMs01128327
Type: Neutral
Formula: C21H26N2O4S
SMILES:   s1cc(nc1CN(C(=O)COCc1ccccc1)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C21H26N2O4S/c1-26-21(25)18-15-28-19(22-18)12-23(17-10-6-3-7-11-17)20(24)14-27-13-16-8-4-2-5-9-16/h2,4-5,8-9,15,17H,3,6-7,10-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.0428  SlogP: 4.3406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949028  Sterimol/B1: 2.4165  Sterimol/B2: 3.89373  Sterimol/B3: 4.00934
  Sterimol/B4: 11.3688  Sterimol/L: 16.4374 
 
 Surface and Volume Properties
  Accessible surface: 710.112  Positive charged surface: 476.303  Negative charged surface: 233.809  Volume: 383.625
  Hydrophobic surface: 616.029  Hydrophilic surface: 94.083
 
 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.