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PUBCHEM-ZINC05415959

 MMsINC code: MMs03261951
Type: Neutral
Formula: C9H12N2O3S
SMILES:   S(O\N=C(/N)\C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C9H12N2O3S/c1-7-3-5-9(6-4-7)15(12,13)14-11-8(2)10/h3-6H,1-2H3,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -2.62488  SlogP: 0.99242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119888  Sterimol/B1: 2.65181  Sterimol/B2: 2.66635  Sterimol/B3: 4.79158
  Sterimol/B4: 6.20287  Sterimol/L: 12.7166 
 
 Surface and Volume Properties
  Accessible surface: 439.617  Positive charged surface: 241.751  Negative charged surface: 197.866  Volume: 198.125
  Hydrophobic surface: 297.571  Hydrophilic surface: 142.046
 
 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.