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ASINEX-ZINC00886721

 MMsINC code: MMs00208234
Type: Neutral
Formula: C16H21ClN2O3S
SMILES:   Clc1ccc(SCCC(=O)N2CCN(CC2)C(OCC)=O)cc1
InChI:   InChI=1/C16H21ClN2O3S/c1-2-22-16(21)19-10-8-18(9-11-19)15(20)7-12-23-14-5-3-13(17)4-6-14/h3-6H,2,7-12H2,1H3

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Potential Energy
Epot(MMFF94)=37.9124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.874 g/mol  logS: -3.70852  SlogP: 3.1229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172752  Sterimol/B1: 2.45981  Sterimol/B2: 2.99115  Sterimol/B3: 3.09199
  Sterimol/B4: 6.38603  Sterimol/L: 21.5766 
 
 Surface and Volume Properties
  Accessible surface: 631.09  Positive charged surface: 395.441  Negative charged surface: 235.649  Volume: 327.5
  Hydrophobic surface: 509.575  Hydrophilic surface: 121.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.