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IFLAB-ZINC05146704

 MMsINC code: MMs02072622
Type: Neutral
Formula: C20H16ClN3OS
SMILES:   Clc1ccc(cc1)CNC(=O)CC=1n2cc(nc2SC=1)-c1ccccc1
InChI:   InChI=1/C20H16ClN3OS/c21-16-8-6-14(7-9-16)11-22-19(25)10-17-13-26-20-23-18(12-24(17)20)15-4-2-1-3-5-15/h1-9,12-13H,10-11H2,(H,22,25)

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Potential Energy
Epot(MMFF94)=74.5143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.887 g/mol  logS: -6.34936  SlogP: 5.0805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266201  Sterimol/B1: 2.60157  Sterimol/B2: 3.20398  Sterimol/B3: 3.24834
  Sterimol/B4: 9.26143  Sterimol/L: 19.3346 
 
 Surface and Volume Properties
  Accessible surface: 647.788  Positive charged surface: 309.549  Negative charged surface: 338.239  Volume: 348.375
  Hydrophobic surface: 565.869  Hydrophilic surface: 81.919
 
 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.