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PUBCHEM-ZINC02901990

 MMsINC code: MMs02956528
Type: Neutral
Formula: C18H21IN2O4S
SMILES:   Ic1ccccc1NS(=O)(=O)c1ccc(NC(OCCCCC)=O)cc1
InChI:   InChI=1/C18H21IN2O4S/c1-2-3-6-13-25-18(22)20-14-9-11-15(12-10-14)26(23,24)21-17-8-5-4-7-16(17)19/h4-5,7-12,21H,2-3,6,13H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=49.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.346 g/mol  logS: -5.87657  SlogP: 4.8307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487732  Sterimol/B1: 3.91912  Sterimol/B2: 4.72305  Sterimol/B3: 5.58004
  Sterimol/B4: 5.91668  Sterimol/L: 19.9529 
 
 Surface and Volume Properties
  Accessible surface: 675.04  Positive charged surface: 369.445  Negative charged surface: 305.595  Volume: 368.625
  Hydrophobic surface: 519.019  Hydrophilic surface: 156.021
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.