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ENAMINE-ZINC03368312

 MMsINC code: MMs01400059
Type: Neutral
Formula: C11H10INO2S2
SMILES:   Ic1cc(NS(=O)(=O)c2sccc2)ccc1C
InChI:   InChI=1/C11H10INO2S2/c1-8-4-5-9(7-10(8)12)13-17(14,15)11-3-2-6-16-11/h2-7,13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.242 g/mol  logS: -4.16372  SlogP: 3.46192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222049  Sterimol/B1: 3.46024  Sterimol/B2: 3.88315  Sterimol/B3: 5.28772
  Sterimol/B4: 5.59466  Sterimol/L: 12.1881 
 
 Surface and Volume Properties
  Accessible surface: 474.471  Positive charged surface: 172.298  Negative charged surface: 302.173  Volume: 250.25
  Hydrophobic surface: 391.145  Hydrophilic surface: 83.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.