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ENAMINE-ZINC00199201

 MMsINC code: MMs01226732
Type: Neutral
Formula: C10H6O4S2
SMILES:   s1c(ccc1C(O)=O)-c1sc(cc1)C(O)=O
InChI:   InChI=1/C10H6O4S2/c11-9(12)7-3-1-5(15-7)6-2-4-8(16-6)10(13)14/h1-4H,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.286 g/mol  logS: -3.301  SlogP: 2.873  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.9082e-07  Sterimol/B1: 2.18196  Sterimol/B2: 2.19264  Sterimol/B3: 2.39696
  Sterimol/B4: 5.14057  Sterimol/L: 14.7864 
 
 Surface and Volume Properties
  Accessible surface: 425.671  Positive charged surface: 175.769  Negative charged surface: 249.902  Volume: 204.25
  Hydrophobic surface: 225.401  Hydrophilic surface: 200.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01226733
ENAMINE-ZINC00199201