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CHEMDIV-ZINC00756826

 MMsINC code: MMs00858693
Type: Neutral
Formula: C16H16ClN3O2S
SMILES:   Clc1cc(Nc2ncnc3sc(C)c(c23)C)c(OC)cc1OC
InChI:   InChI=1/C16H16ClN3O2S/c1-8-9(2)23-16-14(8)15(18-7-19-16)20-11-5-10(17)12(21-3)6-13(11)22-4/h5-7H,1-4H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=110.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.842 g/mol  logS: -5.79316  SlogP: 4.72234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231215  Sterimol/B1: 2.56208  Sterimol/B2: 3.21817  Sterimol/B3: 3.73558
  Sterimol/B4: 7.47166  Sterimol/L: 16.5518 
 
 Surface and Volume Properties
  Accessible surface: 563.873  Positive charged surface: 355.905  Negative charged surface: 201.989  Volume: 307.875
  Hydrophobic surface: 489.673  Hydrophilic surface: 74.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.