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ASINEX-ZINC00828930

 MMsINC code: MMs00184659
Type: Neutral
Formula: C13H10N2O5S
SMILES:   S(=O)(=O)(NCC(O)=O)c1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C13H10N2O5S/c16-11(17)6-14-21(19,20)10-5-4-9-12-7(10)2-1-3-8(12)13(18)15-9/h1-5,14H,6H2,(H,15,18)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.298 g/mol  logS: -3.42107  SlogP: 0.7684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174283  Sterimol/B1: 2.52445  Sterimol/B2: 4.19526  Sterimol/B3: 4.56965
  Sterimol/B4: 7.42303  Sterimol/L: 13.4744 
 
 Surface and Volume Properties
  Accessible surface: 468.91  Positive charged surface: 236.413  Negative charged surface: 225.806  Volume: 243.625
  Hydrophobic surface: 205.906  Hydrophilic surface: 263.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00184660
ASINEX-ZINC00828930