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ASINEX-ZINC06680007

 MMsINC code: MMs00443929
Type: Ionized
Formula: C9H11N2O5S2-
SMILES:   s1c(C)c(S(=O)(=O)NCC(=O)[O-])cc1C(=O)NC
InChI:   InChI=1/C9H12N2O5S2/c1-5-7(3-6(17-5)9(14)10-2)18(15,16)11-4-8(12)13/h3,11H,4H2,1-2H3,(H,10,14)(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.53173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.328 g/mol  logS: -1.74534  SlogP: -1.55568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107672  Sterimol/B1: 2.42089  Sterimol/B2: 3.95035  Sterimol/B3: 4.53134
  Sterimol/B4: 6.15901  Sterimol/L: 14.5264 
 
 Surface and Volume Properties
  Accessible surface: 462.175  Positive charged surface: 232.089  Negative charged surface: 230.087  Volume: 230.5
  Hydrophobic surface: 244.143  Hydrophilic surface: 218.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00443928
ASINEX-ZINC06680007