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VITASM-ZINC04736555

 MMsINC code: MMs03962227
Type: Neutral
Formula: C8H10N2O3S
SMILES:   s1ccnc1NC(=O)CC(OCC)=O
InChI:   InChI=1/C8H10N2O3S/c1-2-13-7(12)5-6(11)10-8-9-3-4-14-8/h3-4H,2,5H2,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: -1.67564  SlogP: 1.0348  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0130967  Sterimol/B1: 2.37454  Sterimol/B2: 2.37594  Sterimol/B3: 3.25238
  Sterimol/B4: 3.56646  Sterimol/L: 15.4642 
 
 Surface and Volume Properties
  Accessible surface: 419.568  Positive charged surface: 273.617  Negative charged surface: 145.951  Volume: 186.375
  Hydrophobic surface: 284.656  Hydrophilic surface: 134.912
 
 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.