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NCID-ZINC01763627

 MMsINC code: MMs02368617
Type: Neutral
Formula: C10H6OS2
SMILES:   s1c2c(cc3sccc3c2O)cc1
InChI:   InChI=1/C10H6OS2/c11-9-7-2-4-12-8(7)5-6-1-3-13-10(6)9/h1-5,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -4.02379  SlogP: 3.8216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0047248  Sterimol/B1: 2.24266  Sterimol/B2: 2.34251  Sterimol/B3: 3.55902
  Sterimol/B4: 5.02219  Sterimol/L: 12.1342 
 
 Surface and Volume Properties
  Accessible surface: 366.873  Positive charged surface: 144.498  Negative charged surface: 210.441  Volume: 175.125
  Hydrophobic surface: 324.85  Hydrophilic surface: 42.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.