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CHEMBRIDGE-ZINC00975670

 MMsINC code: MMs00649220
Type: Neutral
Formula: C14H12INO3S
SMILES:   Ic1ccccc1C(=O)Nc1sc(cc1C(O)=O)CC
InChI:   InChI=1/C14H12INO3S/c1-2-8-7-10(14(18)19)13(20-8)16-12(17)9-5-3-4-6-11(9)15/h3-7H,2H2,1H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=67.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.224 g/mol  logS: -4.79596  SlogP: 3.86557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190928  Sterimol/B1: 2.06799  Sterimol/B2: 3.49226  Sterimol/B3: 4.37551
  Sterimol/B4: 7.44042  Sterimol/L: 15.6011 
 
 Surface and Volume Properties
  Accessible surface: 521.671  Positive charged surface: 259.527  Negative charged surface: 262.144  Volume: 278.5
  Hydrophobic surface: 395.158  Hydrophilic surface: 126.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00649221
CHEMBRIDGE-ZINC00975670