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PUBCHEM-ZINC02948667

 MMsINC code: MMs02964873
Type: Neutral
Formula: C20H16ClN3OS
SMILES:   Clc1ccc(cc1)CSc1nc(NCc2occc2)c2c(n1)cccc2
InChI:   InChI=1/C20H16ClN3OS/c21-15-9-7-14(8-10-15)13-26-20-23-18-6-2-1-5-17(18)19(24-20)22-12-16-4-3-11-25-16/h1-11H,12-13H2,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=49.3002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.887 g/mol  logS: -7.88694  SlogP: 6.3134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442133  Sterimol/B1: 3.07809  Sterimol/B2: 3.59972  Sterimol/B3: 3.63523
  Sterimol/B4: 8.63771  Sterimol/L: 19.6682 
 
 Surface and Volume Properties
  Accessible surface: 664.055  Positive charged surface: 314.461  Negative charged surface: 344.058  Volume: 348.125
  Hydrophobic surface: 567.151  Hydrophilic surface: 96.904
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.