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CHEMSTAR-ZINC03900238

 MMsINC code: MMs01085914
Type: Neutral
Formula: C12H12O3S
SMILES:   S(Cc1oc2c(c1)cccc2)CCC(O)=O
InChI:   InChI=1/C12H12O3S/c13-12(14)5-6-16-8-10-7-9-3-1-2-4-11(9)15-10/h1-4,7H,5-6,8H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.291 g/mol  logS: -3.82633  SlogP: 3.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040196  Sterimol/B1: 2.4362  Sterimol/B2: 3.32892  Sterimol/B3: 3.8643
  Sterimol/B4: 4.53748  Sterimol/L: 16.6086 
 
 Surface and Volume Properties
  Accessible surface: 472.406  Positive charged surface: 268.489  Negative charged surface: 198.074  Volume: 218.5
  Hydrophobic surface: 324.791  Hydrophilic surface: 147.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01085915
CHEMSTAR-ZINC03900238