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CHEMDIV-ZINC06748005

 MMsINC code: MMs01010324
Type: Neutral
Formula: C20H18ClN3OS
SMILES:   Clc1cnc(SCc2ccc(cc2)C)nc1C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C20H18ClN3OS/c1-13-6-8-15(9-7-13)12-26-20-22-11-17(21)18(24-20)19(25)23-16-5-3-4-14(2)10-16/h3-11H,12H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=80.6926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.903 g/mol  logS: -7.48382  SlogP: 5.55784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322435  Sterimol/B1: 3.33379  Sterimol/B2: 3.46501  Sterimol/B3: 3.96273
  Sterimol/B4: 7.72076  Sterimol/L: 20.9902 
 
 Surface and Volume Properties
  Accessible surface: 668.192  Positive charged surface: 378.699  Negative charged surface: 289.493  Volume: 356.375
  Hydrophobic surface: 569.195  Hydrophilic surface: 98.997
 
 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.