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MAYBRIDGE-ZINC01045413

 MMsINC code: MMs02155984
Type: Neutral
Formula: C16H17IN2O6S
SMILES:   IC1=CN(C2OC(CS(=O)(=O)c3ccc(cc3)C)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C16H17IN2O6S/c1-9-2-4-10(5-3-9)26(23,24)8-13-12(20)6-14(25-13)19-7-11(17)15(21)18-16(19)22/h2-5,7,12-14,20H,6,8H2,1H3,(H,18,21,22)/t12-,13+,14+/m1/s1

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Potential Energy
Epot(MMFF94)=38.6991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.29 g/mol  logS: -4.76127  SlogP: 1.18172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525825  Sterimol/B1: 2.36591  Sterimol/B2: 5.15145  Sterimol/B3: 5.9309
  Sterimol/B4: 6.63079  Sterimol/L: 16.818 
 
 Surface and Volume Properties
  Accessible surface: 625.942  Positive charged surface: 301.83  Negative charged surface: 324.112  Volume: 344.875
  Hydrophobic surface: 419.223  Hydrophilic surface: 206.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.