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ENAMINE-ZINC00682381

 MMsINC code: MMs01235016
Type: Neutral
Formula: C16H12IN3O3S2
SMILES:   Ic1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C16H12IN3O3S2/c17-12-3-1-2-11(10-12)15(21)19-13-4-6-14(7-5-13)25(22,23)20-16-18-8-9-24-16/h1-10H,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=62.4581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.326 g/mol  logS: -5.4796  SlogP: 3.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349713  Sterimol/B1: 2.98316  Sterimol/B2: 4.07404  Sterimol/B3: 4.54181
  Sterimol/B4: 6.65582  Sterimol/L: 17.0712 
 
 Surface and Volume Properties
  Accessible surface: 610.552  Positive charged surface: 257.929  Negative charged surface: 352.623  Volume: 334.125
  Hydrophobic surface: 459.694  Hydrophilic surface: 150.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.