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PUBCHEM-ZINC02021213

 MMsINC code: MMs02856507
Type: Neutral
Formula: C15H11ClO2S
SMILES:   ClC=1CCC=2Sc3c(cccc3)C(=CC=2C=1)C(O)=O
InChI:   InChI=1/C15H11ClO2S/c16-10-5-6-13-9(7-10)8-12(15(17)18)11-3-1-2-4-14(11)19-13/h1-4,7-8H,5-6H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.77 g/mol  logS: -4.87022  SlogP: 4.5398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299323  Sterimol/B1: 2.99016  Sterimol/B2: 3.01293  Sterimol/B3: 4.21142
  Sterimol/B4: 5.90901  Sterimol/L: 14.179 
 
 Surface and Volume Properties
  Accessible surface: 473.905  Positive charged surface: 211.63  Negative charged surface: 257.664  Volume: 251.75
  Hydrophobic surface: 362.571  Hydrophilic surface: 111.334
 
 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


MMs02856508
PUBCHEM-ZINC02021213