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IFLAB-ZINC04504246

 MMsINC code: MMs02056093
Type: Neutral
Formula: C17H15ClN4O2S
SMILES:   ClC=1C=CC=2N(C=1)C(=O)N=C(SCC(=O)Nc1cccc(C)c1C)N=2
InChI:   InChI=1/C17H15ClN4O2S/c1-10-4-3-5-13(11(10)2)19-15(23)9-25-16-20-14-7-6-12(18)8-22(14)17(24)21-16/h3-8H,9H2,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=51.6916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.852 g/mol  logS: -6.2628  SlogP: 3.92414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00932082  Sterimol/B1: 2.28412  Sterimol/B2: 2.83897  Sterimol/B3: 3.23125
  Sterimol/B4: 5.65409  Sterimol/L: 20.4741 
 
 Surface and Volume Properties
  Accessible surface: 605.669  Positive charged surface: 292.771  Negative charged surface: 312.897  Volume: 324.875
  Hydrophobic surface: 450.342  Hydrophilic surface: 155.327
 
 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.