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NCID-ZINC01688627

 MMsINC code: MMs02321251
Type: Neutral
Formula: C12H8OS
SMILES:   S1(=O)c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.261 g/mol  logS: -4.27979  SlogP: 2.8337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00923247  Sterimol/B1: 2.3656  Sterimol/B2: 2.63962  Sterimol/B3: 2.80641
  Sterimol/B4: 5.69813  Sterimol/L: 12.1607 
 
 Surface and Volume Properties
  Accessible surface: 378.966  Positive charged surface: 190.776  Negative charged surface: 176.795  Volume: 184.5
  Hydrophobic surface: 318.744  Hydrophilic surface: 60.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.