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CHEMDIV-ZINC04918949

MMsINC code: MMs00967088

Type: Neutral
Formula: C19H17ClO3S
SMILES:   Clc1ccccc1C1CC(=CC(=O)C1C(OCC)=O)c1sccc1
InChI:   InChI=1/C19H17ClO3S/c1-2-23-19(22)18-14(13-6-3-4-7-15(13)20)10-12(11-16(18)21)17-8-5-9-24-17/h3-9,11,14,18H,2,10H2,1H3/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.861 g/mol  logS: -4.97271  SlogP: 4.7208  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153166  Sterimol/B1: 2.63709  Sterimol/B2: 3.88672  Sterimol/B3: 5.00861
  Sterimol/B4: 7.90643  Sterimol/L: 14.7843 
 
 Surface and Volume Properties
  Accessible surface: 568.693  Positive charged surface: 273.621  Negative charged surface: 295.072  Volume: 322
  Hydrophobic surface: 482.471  Hydrophilic surface: 86.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.