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IFLAB-ZINC04275312

 MMsINC code: MMs02034094
Type: Neutral
Formula: C19H20ClN3OS
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CC(NC2(C)C)(C)C)c1C#N
InChI:   InChI=1/C19H20ClN3OS/c1-18(2)9-12-13(10-21)17(25-15(12)19(3,4)23-18)22-16(24)11-7-5-6-8-14(11)20/h5-8,23H,9H2,1-4H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=96.9056 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: 0.0532587  Sterimol/B1: 3.79045  Sterimol/B2: 3.83312  Sterimol/B3: 4.14851
  Sterimol/B4: 6.5101  Sterimol/L: 17.2315 
 
 Surface and Volume Properties
  Accessible surface: 601.722  Positive charged surface: 325.285  Negative charged surface: 276.437  Volume: 346.75
  Hydrophobic surface: 432.209  Hydrophilic surface: 169.513
 
 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


MMs02034095
IFLAB-ZINC04275312