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CHEMBLOCK-ZINC00643234

 MMsINC code: MMs00505932
Type: Neutral
Formula: C21H15ClN2OS
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(cc1)Cc1ccncc1)cccc2
InChI:   InChI=1/C21H15ClN2OS/c22-19-17-3-1-2-4-18(17)26-20(19)21(25)24-16-7-5-14(6-8-16)13-15-9-11-23-12-10-15/h1-12H,13H2,(H,24,25)

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Potential Energy
Epot(MMFF94)=89.3142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.883 g/mol  logS: -6.60075  SlogP: 5.79277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375133  Sterimol/B1: 3.89359  Sterimol/B2: 3.95864  Sterimol/B3: 4.20077
  Sterimol/B4: 4.57953  Sterimol/L: 19.1661 
 
 Surface and Volume Properties
  Accessible surface: 621.02  Positive charged surface: 334.717  Negative charged surface: 280.321  Volume: 345.625
  Hydrophobic surface: 571.845  Hydrophilic surface: 49.175
 
 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.