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CHEMBRIDGE-ZINC01179849

 MMsINC code: MMs00681800
Type: Neutral
Formula: C11H9IN2O2S
SMILES:   Ic1cc(ccc1O)\C=C/1\NC(=S)N(C)C\1=O
InChI:   InChI=1/C11H9IN2O2S/c1-14-10(16)8(13-11(14)17)5-6-2-3-9(15)7(12)4-6/h2-5,15H,1H3,(H,13,17)/b8-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.175 g/mol  logS: -4.23829  SlogP: 1.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217268  Sterimol/B1: 3.08069  Sterimol/B2: 3.29849  Sterimol/B3: 4.22786
  Sterimol/B4: 5.38166  Sterimol/L: 13.5505 
 
 Surface and Volume Properties
  Accessible surface: 476.938  Positive charged surface: 214.861  Negative charged surface: 262.077  Volume: 240
  Hydrophobic surface: 306.576  Hydrophilic surface: 170.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.