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PUBCHEM-ZINC06203871

 MMsINC code: MMs03611444
Type: Neutral
Formula: C16H24ClNO2S
SMILES:   Clc1ccc(SCCC(=O)NCCCOCCCC)cc1
InChI:   InChI=1/C16H24ClNO2S/c1-2-3-11-20-12-4-10-18-16(19)9-13-21-15-7-5-14(17)6-8-15/h5-8H,2-4,9-13H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.892 g/mol  logS: -4.58367  SlogP: 4.1452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00814225  Sterimol/B1: 2.3761  Sterimol/B2: 2.37632  Sterimol/B3: 3.54763
  Sterimol/B4: 4.45085  Sterimol/L: 24.3165 
 
 Surface and Volume Properties
  Accessible surface: 666.613  Positive charged surface: 425.825  Negative charged surface: 240.788  Volume: 325
  Hydrophobic surface: 556.136  Hydrophilic surface: 110.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.