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ASINEX-ZINC02458570

 MMsINC code: MMs00271820
Type: Neutral
Formula: C11H10N2O4S
SMILES:   S1C(Nc2ccccc2C(O)=O)C(=O)N(C)C1=O
InChI:   InChI=1/C11H10N2O4S/c1-13-9(14)8(18-11(13)17)12-7-5-3-2-4-6(7)10(15)16/h2-5,8,12H,1H3,(H,15,16)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.277 g/mol  logS: -2.68204  SlogP: 1.448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624511  Sterimol/B1: 2.91615  Sterimol/B2: 4.63323  Sterimol/B3: 4.80708
  Sterimol/B4: 5.01777  Sterimol/L: 13.3756 
 
 Surface and Volume Properties
  Accessible surface: 450.058  Positive charged surface: 244.372  Negative charged surface: 205.686  Volume: 220.75
  Hydrophobic surface: 231.489  Hydrophilic surface: 218.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00271821
ASINEX-ZINC02458570