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NCID-ZINC01734679

 MMsINC code: MMs02356964
Type: Neutral
Formula: C10H8O2S2
SMILES:   s1ccc(Cc2ccsc2)c1C(O)=O
InChI:   InChI=1/C10H8O2S2/c11-10(12)9-8(2-4-14-9)5-7-1-3-13-6-7/h1-4,6H,5H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.304 g/mol  logS: -2.61763  SlogP: 3.09857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162116  Sterimol/B1: 3.26153  Sterimol/B2: 3.43943  Sterimol/B3: 4.38835
  Sterimol/B4: 4.8881  Sterimol/L: 10.8054 
 
 Surface and Volume Properties
  Accessible surface: 391.233  Positive charged surface: 161.159  Negative charged surface: 230.074  Volume: 189.875
  Hydrophobic surface: 306.369  Hydrophilic surface: 84.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02356965
NCID-ZINC01734679