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MDPI-ZINC00346985

 MMsINC code: MMs02175622
Type: Neutral
Formula: C14H8ClN3OS
SMILES:   Clc1c2nc(sc2ccc1)Nc1oc2c(n1)cccc2
InChI:   InChI=1/C14H8ClN3OS/c15-8-4-3-7-11-12(8)17-14(20-11)18-13-16-9-5-1-2-6-10(9)19-13/h1-7H,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=38.2064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.757 g/mol  logS: -6.25809  SlogP: 4.8345  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.5835e-07  Sterimol/B1: 2.17837  Sterimol/B2: 2.19163  Sterimol/B3: 3.98592
  Sterimol/B4: 4.85822  Sterimol/L: 16.3055 
 
 Surface and Volume Properties
  Accessible surface: 501.518  Positive charged surface: 240.353  Negative charged surface: 261.164  Volume: 252.375
  Hydrophobic surface: 399.279  Hydrophilic surface: 102.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.