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PUBCHEM-ZINC01847218

 MMsINC code: MMs02824503
Type: Neutral
Formula: C18H25IN2O2S
SMILES:   Ic1c2c(ccc1)c(S(=O)(=O)NCCCCCCCCN)ccc2
InChI:   InChI=1/C18H25IN2O2S/c19-17-11-7-10-16-15(17)9-8-12-18(16)24(22,23)21-14-6-4-2-1-3-5-13-20/h7-12,21H,1-6,13-14,20H2

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Potential Energy
Epot(MMFF94)=29.8371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.38 g/mol  logS: -5.62114  SlogP: 4.022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817449  Sterimol/B1: 2.53127  Sterimol/B2: 4.77022  Sterimol/B3: 6.48795
  Sterimol/B4: 7.08097  Sterimol/L: 19.8919 
 
 Surface and Volume Properties
  Accessible surface: 671.736  Positive charged surface: 392.162  Negative charged surface: 272.085  Volume: 363.125
  Hydrophobic surface: 529.613  Hydrophilic surface: 142.123
 
 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


MMs02824504
PUBCHEM-ZINC01847218