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CHEMBLOCK-ZINC00051183

 MMsINC code: MMs00489113
Type: Neutral
Formula: C5H6N2O2S
SMILES:   S=C1NC(=O)CN1C(=O)C
InChI:   InChI=1/C5H6N2O2S/c1-3(8)7-2-4(9)6-5(7)10/h2H2,1H3,(H,6,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.181 g/mol  logS: -1.68244  SlogP: -0.7504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528827  Sterimol/B1: 2.32841  Sterimol/B2: 2.49179  Sterimol/B3: 3.24555
  Sterimol/B4: 5.45605  Sterimol/L: 9.28647 
 
 Surface and Volume Properties
  Accessible surface: 312.517  Positive charged surface: 159.122  Negative charged surface: 153.396  Volume: 130.625
  Hydrophobic surface: 109.732  Hydrophilic surface: 202.785
 
 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.