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PUBCHEM-ZINC03704499

 MMsINC code: MMs03050613
Type: Neutral
Formula: C11H12IN3O2S
SMILES:   Ic1c([nH]nc1N)-c1cc(ccc1S(=O)(=O)C)C
InChI:   InChI=1/C11H12IN3O2S/c1-6-3-4-8(18(2,16)17)7(5-6)10-9(12)11(13)15-14-10/h3-5H,1-2H3,(H3,13,14,15)

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Potential Energy
Epot(MMFF94)=43.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.206 g/mol  logS: -3.85437  SlogP: 1.97542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147764  Sterimol/B1: 2.37944  Sterimol/B2: 4.1033  Sterimol/B3: 4.56697
  Sterimol/B4: 7.23273  Sterimol/L: 12.394 
 
 Surface and Volume Properties
  Accessible surface: 458.532  Positive charged surface: 220.965  Negative charged surface: 237.567  Volume: 252.25
  Hydrophobic surface: 288.764  Hydrophilic surface: 169.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.