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ASINEX-ZINC02374336

 MMsINC code: MMs00270454
Type: Neutral
Formula: C19H20ClN3OS
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2c(CC(NC2(C)C)(C)C)c1C#N
InChI:   InChI=1/C19H20ClN3OS/c1-18(2)9-13-14(10-21)17(25-15(13)19(3,4)23-18)22-16(24)11-5-7-12(20)8-6-11/h5-8,23H,9H2,1-4H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=87.8265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.908 g/mol  logS: -5.79123  SlogP: 4.99635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530201  Sterimol/B1: 3.78453  Sterimol/B2: 3.86916  Sterimol/B3: 4.10354
  Sterimol/B4: 6.08367  Sterimol/L: 18.4162 
 
 Surface and Volume Properties
  Accessible surface: 607.372  Positive charged surface: 315.534  Negative charged surface: 291.838  Volume: 345.875
  Hydrophobic surface: 429.444  Hydrophilic surface: 177.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00270455
ASINEX-ZINC02374336