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COMGENEX-ZINC00962764

 MMsINC code: MMs01128317
Type: Neutral
Formula: C19H28N2O3S
SMILES:   s1cc(nc1CN(C(=O)C1CCCCC1)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C19H28N2O3S/c1-24-19(23)16-13-25-17(20-16)12-21(15-10-6-3-7-11-15)18(22)14-8-4-2-5-9-14/h13-15H,2-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.51 g/mol  logS: -3.98678  SlogP: 4.4377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124668  Sterimol/B1: 3.89666  Sterimol/B2: 4.0788  Sterimol/B3: 4.87721
  Sterimol/B4: 7.31177  Sterimol/L: 14.6119 
 
 Surface and Volume Properties
  Accessible surface: 615.555  Positive charged surface: 452.734  Negative charged surface: 162.821  Volume: 353.5
  Hydrophobic surface: 540.583  Hydrophilic surface: 74.972
 
 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.