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COMGENEX-ZINC04709377

 MMsINC code: MMs01153697
Type: Neutral
Formula: C21H34N2O3S
SMILES:   s1cc(nc1CN(C(=O)CC(CC(C)(C)C)C)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C21H34N2O3S/c1-15(12-21(2,3)4)11-19(24)23(16-9-7-6-8-10-16)13-18-22-17(14-27-18)20(25)26-5/h14-16H,6-13H2,1-5H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.58 g/mol  logS: -5.43271  SlogP: 5.3198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954727  Sterimol/B1: 3.13749  Sterimol/B2: 5.00339  Sterimol/B3: 5.23365
  Sterimol/B4: 7.49758  Sterimol/L: 17.4484 
 
 Surface and Volume Properties
  Accessible surface: 679.27  Positive charged surface: 485.052  Negative charged surface: 194.218  Volume: 397.5
  Hydrophobic surface: 547.203  Hydrophilic surface: 132.067
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.