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APOLLO-ZINC04287898

 MMsINC code: MMs00058442
Type: Neutral
Formula: C12H8I2S2
SMILES:   Ic1ccccc1SSc1ccccc1I
InChI:   InChI=1/C12H8I2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.136 g/mol  logS: -7.31698  SlogP: 5.6952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156687  Sterimol/B1: 2.55633  Sterimol/B2: 3.50613  Sterimol/B3: 5.14628
  Sterimol/B4: 6.43397  Sterimol/L: 12.4235 
 
 Surface and Volume Properties
  Accessible surface: 492.962  Positive charged surface: 143.941  Negative charged surface: 349.02  Volume: 270.75
  Hydrophobic surface: 492.962  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.