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MAYBRIDGE-ZINC04382900

 MMsINC code: MMs02173258
Type: Neutral
Formula: C12H16N2O4S
SMILES:   s1cccc1C(O\N=C(\N)/COC(=O)C(C)(C)C)=O
InChI:   InChI=1/C12H16N2O4S/c1-12(2,3)11(16)17-7-9(13)14-18-10(15)8-5-4-6-19-8/h4-6H,7H2,1-3H3,(H2,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -2.98784  SlogP: 1.7664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395399  Sterimol/B1: 3.62308  Sterimol/B2: 3.62524  Sterimol/B3: 3.64493
  Sterimol/B4: 5.90743  Sterimol/L: 16.3422 
 
 Surface and Volume Properties
  Accessible surface: 528.732  Positive charged surface: 306.571  Negative charged surface: 222.161  Volume: 258.625
  Hydrophobic surface: 339.629  Hydrophilic surface: 189.103
 
 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.