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NCID-ZINC01620683

 MMsINC code: MMs02268777
Type: Tautomer
Formula: C8H10N2O2S
SMILES:   s1cc(nc1NC(=O)CC(=O)C)C
InChI:   InChI=1/C8H10N2O2S/c1-5-4-13-8(9-5)10-7(12)3-6(2)11/h4H,3H2,1-2H3,(H,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.246 g/mol  logS: -1.59236  SlogP: 1.36912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0153953  Sterimol/B1: 2.3764  Sterimol/B2: 2.44614  Sterimol/B3: 2.51214
  Sterimol/B4: 4.35858  Sterimol/L: 14.002 
 
 Surface and Volume Properties
  Accessible surface: 406.055  Positive charged surface: 240.389  Negative charged surface: 165.667  Volume: 177.125
  Hydrophobic surface: 295.674  Hydrophilic surface: 110.381
 
 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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Parent related molecule:


MMs02268775
NCID-ZINC01620683