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NCID-ZINC01618089

 MMsINC code: MMs02267021
Type: Neutral
Formula: C8H4O2S2
SMILES:   s1c2cc(sc2cc1C=O)C=O
InChI:   InChI=1/C8H4O2S2/c9-3-5-1-7-8(11-5)2-6(4-10)12-7/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.25 g/mol  logS: -2.82592  SlogP: 2.5878  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.44483e-07  Sterimol/B1: 2.18489  Sterimol/B2: 2.18703  Sterimol/B3: 2.89873
  Sterimol/B4: 4.73605  Sterimol/L: 12.2049 
 
 Surface and Volume Properties
  Accessible surface: 352.603  Positive charged surface: 150.03  Negative charged surface: 202.573  Volume: 156.625
  Hydrophobic surface: 223.038  Hydrophilic surface: 129.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.