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MAYBRIDGE-ZINC00125871

 MMsINC code: MMs02136286
Type: Neutral
Formula: C10H10N2O4S2
SMILES:   s1ccc(N\C=C(\S(=O)(=O)C)/C#N)c1C(OC)=O
InChI:   InChI=1/C10H10N2O4S2/c1-16-10(13)9-8(3-4-17-9)12-6-7(5-11)18(2,14)15/h3-4,6,12H,1-2H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.332 g/mol  logS: -2.1964  SlogP: 1.35618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388667  Sterimol/B1: 3.10522  Sterimol/B2: 3.12154  Sterimol/B3: 3.7237
  Sterimol/B4: 7.66739  Sterimol/L: 14.6406 
 
 Surface and Volume Properties
  Accessible surface: 480.206  Positive charged surface: 227.515  Negative charged surface: 252.691  Volume: 233.375
  Hydrophobic surface: 316.827  Hydrophilic surface: 163.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.