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ENAMINE-ZINC03887670

 MMsINC code: MMs01528834
Type: Ionized
Formula: C11H13O2S-
SMILES:   s1c2CCC(Cc2cc1C(=O)[O-])CC
InChI:   InChI=1/C11H14O2S/c1-2-7-3-4-9-8(5-7)6-10(14-9)11(12)13/h6-7H,2-5H2,1H3,(H,12,13)/p-1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -3.54065  SlogP: 1.62644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588897  Sterimol/B1: 2.47157  Sterimol/B2: 2.57766  Sterimol/B3: 3.23521
  Sterimol/B4: 5.96046  Sterimol/L: 13.355 
 
 Surface and Volume Properties
  Accessible surface: 408.899  Positive charged surface: 238.4  Negative charged surface: 170.499  Volume: 199.625
  Hydrophobic surface: 293.802  Hydrophilic surface: 115.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs01528833
ENAMINE-ZINC03887670