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CHEMDIV-ZINC06950521

 MMsINC code: MMs01068299
Type: Neutral
Formula: C13H11ClO3S
SMILES:   Clc1cc(ccc1)CSCc1oc(cc1)C(O)=O
InChI:   InChI=1/C13H11ClO3S/c14-10-3-1-2-9(6-10)7-18-8-11-4-5-12(17-11)13(15)16/h1-6H,7-8H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.747 g/mol  logS: -4.7264  SlogP: 4.5974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699356  Sterimol/B1: 2.55568  Sterimol/B2: 3.72016  Sterimol/B3: 3.82198
  Sterimol/B4: 5.76372  Sterimol/L: 15.7469 
 
 Surface and Volume Properties
  Accessible surface: 513.999  Positive charged surface: 248.992  Negative charged surface: 265.007  Volume: 246.25
  Hydrophobic surface: 361.282  Hydrophilic surface: 152.717
 
 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


MMs01068300
CHEMDIV-ZINC06950521