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CHEMDIV-ZINC06895921

 MMsINC code: MMs01058121
Type: Neutral
Formula: C13H12ClNO2S
SMILES:   Clc1cccc(NCc2sc(cc2)C(O)=O)c1C
InChI:   InChI=1/C13H12ClNO2S/c1-8-10(14)3-2-4-11(8)15-7-9-5-6-12(18-9)13(16)17/h2-6,15H,7H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.763 g/mol  logS: -3.77299  SlogP: 4.28662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065616  Sterimol/B1: 2.10679  Sterimol/B2: 3.48223  Sterimol/B3: 3.78748
  Sterimol/B4: 6.35109  Sterimol/L: 15.2864 
 
 Surface and Volume Properties
  Accessible surface: 491.828  Positive charged surface: 227.962  Negative charged surface: 263.866  Volume: 247
  Hydrophobic surface: 382.279  Hydrophilic surface: 109.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01058122
CHEMDIV-ZINC06895921