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MAYBRIDGE-ZINC02163269

 MMsINC code: MMs02159442
Type: Neutral
Formula: C17H22ClN3O2S
SMILES:   Clc1ccc(NC(=O)NCCSCc2oc(cc2)CN(C)C)cc1
InChI:   InChI=1/C17H22ClN3O2S/c1-21(2)11-15-7-8-16(23-15)12-24-10-9-19-17(22)20-14-5-3-13(18)4-6-14/h3-8H,9-12H2,1-2H3,(H2,19,20,22)

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Potential Energy
Epot(MMFF94)=51.9667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.901 g/mol  logS: -4.6982  SlogP: 4.5823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279546  Sterimol/B1: 2.03642  Sterimol/B2: 3.89315  Sterimol/B3: 4.32734
  Sterimol/B4: 5.72577  Sterimol/L: 23.7715 
 
 Surface and Volume Properties
  Accessible surface: 689.415  Positive charged surface: 450.258  Negative charged surface: 239.157  Volume: 346.25
  Hydrophobic surface: 571.893  Hydrophilic surface: 117.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02159443
MAYBRIDGE-ZINC02163269