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NCID-ZINC01696741

 MMsINC code: MMs02327463
Type: Neutral
Formula: C7H4O3S
SMILES:   S1c2c(OC1=O)cccc2O
InChI:   InChI=1/C7H4O3S/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3,8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.172 g/mol  logS: -2.41132  SlogP: 1.9967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00892784  Sterimol/B1: 2.15229  Sterimol/B2: 2.31698  Sterimol/B3: 2.92075
  Sterimol/B4: 5.39161  Sterimol/L: 10.3306 
 
 Surface and Volume Properties
  Accessible surface: 314.775  Positive charged surface: 143.713  Negative charged surface: 171.061  Volume: 132.875
  Hydrophobic surface: 145.37  Hydrophilic surface: 169.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.