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PUBCHEM-ZINC00984443

 MMsINC code: MMs02749603
Type: Neutral
Formula: C11H9IS
SMILES:   Ic1cc(sc1C)-c1ccccc1
InChI:   InChI=1/C11H9IS/c1-8-10(12)7-11(13-8)9-5-3-2-4-6-9/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.163 g/mol  logS: -4.73872  SlogP: 4.32812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00739405  Sterimol/B1: 2.36207  Sterimol/B2: 2.51233  Sterimol/B3: 3.00586
  Sterimol/B4: 5.69665  Sterimol/L: 12.8329 
 
 Surface and Volume Properties
  Accessible surface: 413.94  Positive charged surface: 156.576  Negative charged surface: 257.365  Volume: 209.75
  Hydrophobic surface: 413.94  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.