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CHEMDIV-ZINC06748152

 MMsINC code: MMs01010473
Type: Neutral
Formula: C21H20ClN3OS
SMILES:   Clc1cnc(SCc2ccccc2C)nc1C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C21H20ClN3OS/c1-13-8-9-15(3)18(10-13)24-20(26)19-17(22)11-23-21(25-19)27-12-16-7-5-4-6-14(16)2/h4-11H,12H2,1-3H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=94.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.93 g/mol  logS: -7.64429  SlogP: 5.86626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497532  Sterimol/B1: 3.7319  Sterimol/B2: 4.94749  Sterimol/B3: 5.07911
  Sterimol/B4: 6.15512  Sterimol/L: 19.5239 
 
 Surface and Volume Properties
  Accessible surface: 678.672  Positive charged surface: 382.994  Negative charged surface: 295.678  Volume: 371.625
  Hydrophobic surface: 594.996  Hydrophilic surface: 83.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.