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COMGENEX-ZINC00322460

 MMsINC code: MMs01122479
Type: Neutral
Formula: C13H20N2O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)CCC)C(OC)=O
InChI:   InChI=1/C13H20N2O3S/c1-5-6-12(16)15(9(2)3)7-11-14-10(8-19-11)13(17)18-4/h8-9H,5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.38 g/mol  logS: -2.03989  SlogP: 2.7332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122643  Sterimol/B1: 2.45736  Sterimol/B2: 4.07326  Sterimol/B3: 5.63231
  Sterimol/B4: 6.09734  Sterimol/L: 15.6862 
 
 Surface and Volume Properties
  Accessible surface: 527.154  Positive charged surface: 362.369  Negative charged surface: 164.785  Volume: 272.625
  Hydrophobic surface: 399.267  Hydrophilic surface: 127.887
 
 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.