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CHEMBRIDGE-ZINC04783859

 MMsINC code: MMs00786637
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-/m0/s1

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Potential Energy
Epot(MMFF94)=70.5442 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: 0.0497064  Sterimol/B1: 1.99531  Sterimol/B2: 3.33143  Sterimol/B3: 3.62057
  Sterimol/B4: 10.0123  Sterimol/L: 16.8718 
 
 Surface and Volume Properties
  Accessible surface: 620.003  Positive charged surface: 405.547  Negative charged surface: 214.457  Volume: 321.875
  Hydrophobic surface: 523.379  Hydrophilic surface: 96.624
 
 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


MMs00786638
CHEMBRIDGE-ZINC04783859