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ASINEX-ZINC04851309

 MMsINC code: MMs00381894
Type: Neutral
Formula: C10H12O5S
SMILES:   S(Cc1cc(oc1C)C(O)=O)C(C(O)=O)C
InChI:   InChI=1/C10H12O5S/c1-5-7(3-8(15-5)10(13)14)4-16-6(2)9(11)12/h3,6H,4H2,1-2H3,(H,11,12)(H,13,14)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.267 g/mol  logS: -2.70773  SlogP: 2.25892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647236  Sterimol/B1: 2.14205  Sterimol/B2: 3.30594  Sterimol/B3: 3.61751
  Sterimol/B4: 6.58398  Sterimol/L: 14.7703 
 
 Surface and Volume Properties
  Accessible surface: 453.392  Positive charged surface: 253.838  Negative charged surface: 199.554  Volume: 214.5
  Hydrophobic surface: 197.829  Hydrophilic surface: 255.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00381895
ASINEX-ZINC04851309