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PUBCHEM-ZINC00056638

 MMsINC code: MMs02630704
Type: Neutral
Formula: C8H10N2O3S
SMILES:   s1cc(nc1NC=O)CC(OCC)=O
InChI:   InChI=1/C8H10N2O3S/c1-2-13-7(12)3-6-4-14-8(10-6)9-5-11/h4-5H,2-3H2,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: -1.87795  SlogP: 0.81697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0348571  Sterimol/B1: 2.91189  Sterimol/B2: 3.04316  Sterimol/B3: 3.17407
  Sterimol/B4: 5.05015  Sterimol/L: 14.0873 
 
 Surface and Volume Properties
  Accessible surface: 422.428  Positive charged surface: 281.415  Negative charged surface: 141.013  Volume: 186
  Hydrophobic surface: 253.937  Hydrophilic surface: 168.491
 
 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.