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NANOSIN-ZINC01882024

 MMsINC code: MMs02199611
Type: Neutral
Formula: C14H9Cl5O3S
SMILES:   Clc1c(OS(=O)(=O)c2ccc(cc2)CC)c(Cl)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C14H9Cl5O3S/c1-2-7-3-5-8(6-4-7)23(20,21)22-14-12(18)10(16)9(15)11(17)13(14)19/h3-6H,2H2,1H3

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Potential Energy
Epot(MMFF94)=90.8101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.554 g/mol  logS: -8.1428  SlogP: 6.28367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811181  Sterimol/B1: 2.62026  Sterimol/B2: 4.71317  Sterimol/B3: 4.7931
  Sterimol/B4: 6.04504  Sterimol/L: 15.3211 
 
 Surface and Volume Properties
  Accessible surface: 538.82  Positive charged surface: 169.989  Negative charged surface: 368.831  Volume: 314.5
  Hydrophobic surface: 454.056  Hydrophilic surface: 84.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.