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ENAMINE-ZINC03258389

 MMsINC code: MMs01335121
Type: Neutral
Formula: C10H8O3S
SMILES:   s1cccc1COC(=O)c1occc1
InChI:   InChI=1/C10H8O3S/c11-10(9-4-1-5-12-9)13-7-8-3-2-6-14-8/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.237 g/mol  logS: -3.09275  SlogP: 2.9645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499409  Sterimol/B1: 3.3033  Sterimol/B2: 3.59611  Sterimol/B3: 3.91524
  Sterimol/B4: 4.47457  Sterimol/L: 13.8865 
 
 Surface and Volume Properties
  Accessible surface: 414.576  Positive charged surface: 186.135  Negative charged surface: 228.441  Volume: 185.125
  Hydrophobic surface: 353.951  Hydrophilic surface: 60.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.