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CHEMBRIDGE-ZINC04783861

 MMsINC code: MMs00786639
Type: Neutral
Formula: C16H23ClN2O2S
SMILES:   Clc1ccc(SC(C(=O)NCCCN2CCOCC2)C)cc1
InChI:   InChI=1/C16H23ClN2O2S/c1-13(22-15-5-3-14(17)4-6-15)16(20)18-7-2-8-19-9-11-21-12-10-19/h3-6,13H,2,7-12H2,1H3,(H,18,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=70.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.891 g/mol  logS: -4.03149  SlogP: 2.6591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669099  Sterimol/B1: 1.98134  Sterimol/B2: 2.91975  Sterimol/B3: 4.0657
  Sterimol/B4: 10.2954  Sterimol/L: 16.7335 
 
 Surface and Volume Properties
  Accessible surface: 613.32  Positive charged surface: 399.15  Negative charged surface: 214.17  Volume: 325.5
  Hydrophobic surface: 515.615  Hydrophilic surface: 97.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00786640
CHEMBRIDGE-ZINC04783861