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ASINEX-ZINC04851311

 MMsINC code: MMs00381897
Type: Ionized
Formula: C10H10O5S-2
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)/p-2/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.251 g/mol  logS: -3.22863  SlogP: -0.41048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838595  Sterimol/B1: 2.05846  Sterimol/B2: 2.54994  Sterimol/B3: 4.0735
  Sterimol/B4: 7.05174  Sterimol/L: 13.3547 
 
 Surface and Volume Properties
  Accessible surface: 444.502  Positive charged surface: 197.679  Negative charged surface: 246.822  Volume: 208.625
  Hydrophobic surface: 209.299  Hydrophilic surface: 235.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs00381896
ASINEX-ZINC04851311