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PUBCHEM-ZINC01137003

 MMsINC code: MMs02777197
Type: Neutral
Formula: C14H19IN2O4S
SMILES:   Ic1ccc(N(S(=O)(=O)C)CC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C14H19IN2O4S/c1-22(19,20)17(12-6-4-11(15)5-7-12)10-14(18)16-9-13-3-2-8-21-13/h4-7,13H,2-3,8-10H2,1H3,(H,16,18)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=74.6286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.286 g/mol  logS: -3.15755  SlogP: 1.3524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043536  Sterimol/B1: 2.44119  Sterimol/B2: 2.90939  Sterimol/B3: 3.97378
  Sterimol/B4: 9.82063  Sterimol/L: 16.521 
 
 Surface and Volume Properties
  Accessible surface: 591.598  Positive charged surface: 326.009  Negative charged surface: 265.59  Volume: 316
  Hydrophobic surface: 487.86  Hydrophilic surface: 103.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.