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NCID-ZINC01663530

 MMsINC code: MMs02299918
Type: Neutral
Formula: C12H8INO3S
SMILES:   Ic1cc(C(O)=O)c(NC(=O)c2sccc2)cc1
InChI:   InChI=1/C12H8INO3S/c13-7-3-4-9(8(6-7)12(16)17)14-11(15)10-2-1-5-18-10/h1-6H,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.17 g/mol  logS: -4.12246  SlogP: 3.3032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147142  Sterimol/B1: 2.36185  Sterimol/B2: 3.04853  Sterimol/B3: 4.16721
  Sterimol/B4: 5.61682  Sterimol/L: 15.4332 
 
 Surface and Volume Properties
  Accessible surface: 482.11  Positive charged surface: 187.061  Negative charged surface: 295.049  Volume: 246.125
  Hydrophobic surface: 364.675  Hydrophilic surface: 117.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02299919
NCID-ZINC01663530