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MAYBRIDGE-ZINC00173148

 MMsINC code: MMs02147003
Type: Neutral
Formula: C8H10INO2S
SMILES:   Ic1cc(C)c(cc1S(=O)(=O)N)C
InChI:   InChI=1/C8H10INO2S/c1-5-3-7(9)8(4-6(5)2)13(10,11)12/h3-4H,1-2H3,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.143 g/mol  logS: -3.55085  SlogP: 1.55544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724903  Sterimol/B1: 2.37277  Sterimol/B2: 2.79167  Sterimol/B3: 3.46438
  Sterimol/B4: 6.79816  Sterimol/L: 10.8504 
 
 Surface and Volume Properties
  Accessible surface: 396.667  Positive charged surface: 171.955  Negative charged surface: 224.712  Volume: 196.875
  Hydrophobic surface: 281.457  Hydrophilic surface: 115.21
 
 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


MMs02147004
MAYBRIDGE-ZINC00173148