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OTAVA-ZINC04821449

 MMsINC code: MMs02586275
Type: Neutral
Formula: C10H12INO4S
SMILES:   Ic1ccc(S(=O)(=O)NCCCC(O)=O)cc1
InChI:   InChI=1/C10H12INO4S/c11-8-3-5-9(6-4-8)17(15,16)12-7-1-2-10(13)14/h3-6,12H,1-2,7H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=-1.29951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.179 g/mol  logS: -2.29391  SlogP: 1.4343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933044  Sterimol/B1: 2.71907  Sterimol/B2: 4.12384  Sterimol/B3: 4.77606
  Sterimol/B4: 6.02811  Sterimol/L: 15.4884 
 
 Surface and Volume Properties
  Accessible surface: 496.34  Positive charged surface: 221.993  Negative charged surface: 274.347  Volume: 241.875
  Hydrophobic surface: 313.587  Hydrophilic surface: 182.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02586276
OTAVA-ZINC04821449