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PUBCHEM-ZINC03040784

 MMsINC code: MMs02984705
Type: Neutral
Formula: C4H8N2O2S
SMILES:   S(NC(=O)C)NC(=O)C
InChI:   InChI=1/C4H8N2O2S/c1-3(7)5-9-6-4(2)8/h1-2H3,(H,5,7)(H,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.186 g/mol  logS: -1.16612  SlogP: -0.1782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198538  Sterimol/B1: 2.18592  Sterimol/B2: 2.40759  Sterimol/B3: 2.51241
  Sterimol/B4: 3.88414  Sterimol/L: 12.1054 
 
 Surface and Volume Properties
  Accessible surface: 333.659  Positive charged surface: 213.775  Negative charged surface: 119.884  Volume: 128.625
  Hydrophobic surface: 210.289  Hydrophilic surface: 123.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.