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ACROSORGANICS-ZINC00035856

 MMsINC code: MMs00002892
Type: Neutral
Formula: C7H10N2O2S
SMILES:   s1cc(nc1N)CC(OCC)=O
InChI:   InChI=1/C7H10N2O2S/c1-2-11-6(10)3-5-4-12-7(8)9-5/h4H,2-3H2,1H3,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.235 g/mol  logS: -1.50046  SlogP: 0.83087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0431088  Sterimol/B1: 2.99749  Sterimol/B2: 3.11296  Sterimol/B3: 3.48829
  Sterimol/B4: 4.51322  Sterimol/L: 12.8215 
 
 Surface and Volume Properties
  Accessible surface: 394.383  Positive charged surface: 255.903  Negative charged surface: 138.48  Volume: 167.375
  Hydrophobic surface: 241.89  Hydrophilic surface: 152.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.