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ENAMINE-ZINC03885344

 MMsINC code: MMs01527184
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(N)ccc1
InChI:   InChI=1/C13H12N2O4S/c14-9-4-3-5-10(8-9)20(18,19)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,14H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -2.737  SlogP: 1.7678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310482  Sterimol/B1: 2.59567  Sterimol/B2: 3.32597  Sterimol/B3: 5.24543
  Sterimol/B4: 6.48072  Sterimol/L: 10.7986 
 
 Surface and Volume Properties
  Accessible surface: 466.998  Positive charged surface: 256.348  Negative charged surface: 210.65  Volume: 245.625
  Hydrophobic surface: 253.788  Hydrophilic surface: 213.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01527185
ENAMINE-ZINC03885344