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IFLAB-ZINC04275312

 MMsINC code: MMs02034095
Type: Ionized
Formula: C19H21ClN3OS+
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CC([NH2+]C2(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)/p+1

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Potential Energy
Epot(MMFF94)=73.9782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.916 g/mol  logS: -5.76684  SlogP: 3.97015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716864  Sterimol/B1: 3.90105  Sterimol/B2: 3.98679  Sterimol/B3: 3.99918
  Sterimol/B4: 6.3176  Sterimol/L: 17.37 
 
 Surface and Volume Properties
  Accessible surface: 609.725  Positive charged surface: 340.845  Negative charged surface: 268.879  Volume: 351.625
  Hydrophobic surface: 437.376  Hydrophilic surface: 172.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02034094
IFLAB-ZINC04275312