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PUBCHEM-ZINC02764864

 MMsINC code: MMs02919830
Type: Neutral
Formula: C14H15IN4O3S
SMILES:   Ic1cn[nH]c1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C14H15IN4O3S/c15-12-9-16-18-13(12)14(20)17-10-3-5-11(6-4-10)23(21,22)19-7-1-2-8-19/h3-6,9H,1-2,7-8H2,(H,16,18)(H,17,20)

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Potential Energy
Epot(MMFF94)=47.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.269 g/mol  logS: -3.40129  SlogP: 2.0511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805935  Sterimol/B1: 4.22803  Sterimol/B2: 4.24951  Sterimol/B3: 4.32618
  Sterimol/B4: 4.72678  Sterimol/L: 17.4348 
 
 Surface and Volume Properties
  Accessible surface: 582.777  Positive charged surface: 315.654  Negative charged surface: 267.124  Volume: 308.875
  Hydrophobic surface: 432.754  Hydrophilic surface: 150.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.