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ENAMINE-ZINC06843652

 MMsINC code: MMs01703653
Type: Neutral
Formula: C10H14N2O3S2
SMILES:   s1cc(nc1SCC(=O)NC)CC(OCC)=O
InChI:   InChI=1/C10H14N2O3S2/c1-3-15-9(14)4-7-5-16-10(12-7)17-6-8(13)11-2/h5H,3-4,6H2,1-2H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.365 g/mol  logS: -2.97355  SlogP: 1.08677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0188833  Sterimol/B1: 2.41798  Sterimol/B2: 2.82605  Sterimol/B3: 3.18445
  Sterimol/B4: 6.11449  Sterimol/L: 18.1357 
 
 Surface and Volume Properties
  Accessible surface: 522.568  Positive charged surface: 345.647  Negative charged surface: 176.921  Volume: 241
  Hydrophobic surface: 348.035  Hydrophilic surface: 174.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.