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PUBCHEM-ZINC02532614

MMsINC code: MMs02896006

Type: Neutral
Formula: C8H9IN2O3S
SMILES:   ICC(=O)Nc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C8H9IN2O3S/c9-5-8(12)11-6-1-3-7(4-2-6)15(10,13)14/h1-4H,5H2,(H,11,12)(H2,10,13,14)

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Potential Energy
Epot(MMFF94)=23.8311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.141 g/mol  logS: -3.62185  SlogP: 0.7075  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0481187  Sterimol/B1: 2.89274  Sterimol/B2: 3.17998  Sterimol/B3: 3.24782
  Sterimol/B4: 4.8518  Sterimol/L: 14.6106 
 
 Surface and Volume Properties
  Accessible surface: 446.654  Positive charged surface: 193.322  Negative charged surface: 253.332  Volume: 210.125
  Hydrophobic surface: 275.367  Hydrophilic surface: 171.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02896007
PUBCHEM-ZINC02532614