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ASINEX-ZINC04998672

 MMsINC code: MMs00427828
Type: Neutral
Formula: C10H12O3S
SMILES:   s1c(ccc1CC)C(=O)CCC(O)=O
InChI:   InChI=1/C10H12O3S/c1-2-7-3-5-9(14-7)8(11)4-6-10(12)13/h3,5H,2,4,6H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -1.7713  SlogP: 2.35797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342076  Sterimol/B1: 2.15062  Sterimol/B2: 2.5466  Sterimol/B3: 3.48487
  Sterimol/B4: 5.50934  Sterimol/L: 14.5063 
 
 Surface and Volume Properties
  Accessible surface: 423.061  Positive charged surface: 250.696  Negative charged surface: 172.365  Volume: 196.375
  Hydrophobic surface: 269.668  Hydrophilic surface: 153.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00427829
ASINEX-ZINC04998672