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PUBCHEM-ZINC05090983

 MMsINC code: MMs03198251
Type: Neutral
Formula: C12H16ClNO2S
SMILES:   Clc1ccc(SCCC(=O)NCCOC)cc1
InChI:   InChI=1/C12H16ClNO2S/c1-16-8-7-14-12(15)6-9-17-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=31.3877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.784 g/mol  logS: -3.3377  SlogP: 2.5848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173278  Sterimol/B1: 2.35565  Sterimol/B2: 3.16115  Sterimol/B3: 3.46924
  Sterimol/B4: 4.69368  Sterimol/L: 18.6865 
 
 Surface and Volume Properties
  Accessible surface: 529.055  Positive charged surface: 328.065  Negative charged surface: 200.989  Volume: 254.25
  Hydrophobic surface: 440.35  Hydrophilic surface: 88.705
 
 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.