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OAKWOOD-ZINC04269985

 MMsINC code: MMs02550777
Type: Tautomer
Formula: C12H10S
SMILES:   Sc1ccccc1-c1ccccc1
InChI:   InChI=1/C12H10S/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.278 g/mol  logS: -4.82924  SlogP: 3.6423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582412  Sterimol/B1: 2.64008  Sterimol/B2: 3.27808  Sterimol/B3: 3.51437
  Sterimol/B4: 4.66145  Sterimol/L: 12.1541 
 
 Surface and Volume Properties
  Accessible surface: 385.875  Positive charged surface: 190.472  Negative charged surface: 191.43  Volume: 190.375
  Hydrophobic surface: 343.273  Hydrophilic surface: 42.602
 
 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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Parent related molecule:


MMs02550776
OAKWOOD-ZINC04269985