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ACROSORGANICS-ZINC01680371

 MMsINC code: MMs00010716
Type: Neutral
Formula: C4H4N2O2S
SMILES:   S=C1NC(=O)CC(=O)N1
InChI:   InChI=1/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.154 g/mol  logS: -1.66299  SlogP: -1.0926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527673  Sterimol/B1: 2.36499  Sterimol/B2: 2.36611  Sterimol/B3: 4.11511
  Sterimol/B4: 4.11609  Sterimol/L: 8.94004 
 
 Surface and Volume Properties
  Accessible surface: 277.654  Positive charged surface: 120.505  Negative charged surface: 157.149  Volume: 111
  Hydrophobic surface: 47.5753  Hydrophilic surface: 230.0787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.