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MAYBRIDGE-ZINC01040961

 MMsINC code: MMs02154036
Type: Neutral
Formula: C12H16INO2S
SMILES:   Ic1ccccc1S(=O)(=O)NC1CCCCC1
InChI:   InChI=1/C12H16INO2S/c13-11-8-4-5-9-12(11)17(15,16)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.235 g/mol  logS: -3.68552  SlogP: 2.9022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224777  Sterimol/B1: 2.49096  Sterimol/B2: 3.26854  Sterimol/B3: 5.35951
  Sterimol/B4: 6.88155  Sterimol/L: 11.9486 
 
 Surface and Volume Properties
  Accessible surface: 466.072  Positive charged surface: 247.78  Negative charged surface: 218.292  Volume: 258.75
  Hydrophobic surface: 403.942  Hydrophilic surface: 62.13
 
 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.