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ASINEX-ZINC00639798

 MMsINC code: MMs00144587
Type: Neutral
Formula: C17H24N2O4S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CN1CCOCC1
InChI:   InChI=1/C17H24N2O4S/c1-2-23-17(21)15-12-5-3-4-6-13(12)24-16(15)18-14(20)11-19-7-9-22-10-8-19/h2-11H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.455 g/mol  logS: -3.5391  SlogP: 2.07424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055138  Sterimol/B1: 2.51144  Sterimol/B2: 2.57223  Sterimol/B3: 4.8054
  Sterimol/B4: 10.299  Sterimol/L: 16.6779 
 
 Surface and Volume Properties
  Accessible surface: 622.182  Positive charged surface: 479.315  Negative charged surface: 142.868  Volume: 327.625
  Hydrophobic surface: 523.831  Hydrophilic surface: 98.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00144588
ASINEX-ZINC00639798