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IFLAB-ZINC04077363

 MMsINC code: MMs02013317
Type: Neutral
Formula: C16H19ClN4OS
SMILES:   Clc1cc(NC(=O)Nc2n(nc3c2CSC3)C(C)(C)C)ccc1
InChI:   InChI=1/C16H19ClN4OS/c1-16(2,3)21-14(12-8-23-9-13(12)20-21)19-15(22)18-11-6-4-5-10(17)7-11/h4-7H,8-9H2,1-3H3,(H2,18,19,22)

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Potential Energy
Epot(MMFF94)=88.5017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.874 g/mol  logS: -4.85004  SlogP: 5.5266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923334  Sterimol/B1: 2.44881  Sterimol/B2: 2.54497  Sterimol/B3: 4.83951
  Sterimol/B4: 8.48499  Sterimol/L: 15.7239 
 
 Surface and Volume Properties
  Accessible surface: 579.871  Positive charged surface: 326.144  Negative charged surface: 253.726  Volume: 317.875
  Hydrophobic surface: 422.559  Hydrophilic surface: 157.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.