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IFLAB-ZINC04341680

 MMsINC code: MMs02045192
Type: Neutral
Formula: C16H16ClN5OS
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SCC(=O)NC(C)C)cc1
InChI:   InChI=1/C16H16ClN5OS/c1-10(2)21-14(23)8-24-16-13-7-20-22(15(13)18-9-19-16)12-5-3-11(17)4-6-12/h3-7,9-10H,8H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=72.8765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.857 g/mol  logS: -5.94677  SlogP: 3.0856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206442  Sterimol/B1: 2.52236  Sterimol/B2: 3.82904  Sterimol/B3: 4.21456
  Sterimol/B4: 5.06409  Sterimol/L: 21.1723 
 
 Surface and Volume Properties
  Accessible surface: 625.488  Positive charged surface: 364.884  Negative charged surface: 253.793  Volume: 323.25
  Hydrophobic surface: 447.582  Hydrophilic surface: 177.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.