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CHEMDIV-ZINC01114828

 MMsINC code: MMs00862963
Type: Neutral
Formula: C21H21IN2O4S
SMILES:   Ic1ccccc1C(Oc1n(nc(C)c1S(=O)(=O)c1ccccc1)C(C)(C)C)=O
InChI:   InChI=1/C21H21IN2O4S/c1-14-18(29(26,27)15-10-6-5-7-11-15)19(24(23-14)21(2,3)4)28-20(25)16-12-8-9-13-17(16)22/h5-13H,1-4H3

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Potential Energy
Epot(MMFF94)=134.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.379 g/mol  logS: -6.39134  SlogP: 4.91462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230209  Sterimol/B1: 3.84707  Sterimol/B2: 4.09183  Sterimol/B3: 6.03883
  Sterimol/B4: 7.60095  Sterimol/L: 14.6311 
 
 Surface and Volume Properties
  Accessible surface: 662.475  Positive charged surface: 316.544  Negative charged surface: 345.932  Volume: 399.25
  Hydrophobic surface: 563.413  Hydrophilic surface: 99.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.