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ENAMINE-ZINC03362169

 MMsINC code: MMs01396462
Type: Neutral
Formula: C12H10N2O4S2
SMILES:   s1ccc(C(=O)N)c1NC(=O)COC(=O)c1sccc1
InChI:   InChI=1/C12H10N2O4S2/c13-10(16)7-3-5-20-11(7)14-9(15)6-18-12(17)8-2-1-4-19-8/h1-5H,6H2,(H2,13,16)(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.354 g/mol  logS: -3.78684  SlogP: 1.704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0025748  Sterimol/B1: 2.37279  Sterimol/B2: 2.37632  Sterimol/B3: 3.99699
  Sterimol/B4: 4.79494  Sterimol/L: 17.0102 
 
 Surface and Volume Properties
  Accessible surface: 513.724  Positive charged surface: 240.737  Negative charged surface: 272.988  Volume: 255
  Hydrophobic surface: 339.935  Hydrophilic surface: 173.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.