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KEYORGANICS-ZINC04118408

 MMsINC code: MMs02125084
Type: Neutral
Formula: C19H19ClO3S
SMILES:   Clc1ccc(SC(CC(=O)c2ccc(cc2)C(C)C)C(O)=O)cc1
InChI:   InChI=1/C19H19ClO3S/c1-12(2)13-3-5-14(6-4-13)17(21)11-18(19(22)23)24-16-9-7-15(20)8-10-16/h3-10,12,18H,11H2,1-2H3,(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.877 g/mol  logS: -6.62194  SlogP: 5.2817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477345  Sterimol/B1: 2.31251  Sterimol/B2: 3.6799  Sterimol/B3: 4.88604
  Sterimol/B4: 5.41627  Sterimol/L: 19.7068 
 
 Surface and Volume Properties
  Accessible surface: 619.366  Positive charged surface: 312.884  Negative charged surface: 306.483  Volume: 333.75
  Hydrophobic surface: 455.15  Hydrophilic surface: 164.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02125085
KEYORGANICS-ZINC04118408