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CHEMBRIDGE-ZINC01208338

 MMsINC code: MMs00688040
Type: Neutral
Formula: C19H20N4OS
SMILES:   Sc1nnc(n1\N=C/c1ccc(cc1)C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H20N4OS/c1-13(2)15-6-4-14(5-7-15)12-20-23-18(21-22-19(23)25)16-8-10-17(24-3)11-9-16/h4-13H,1-3H3,(H,22,25)/b20-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -7.74465  SlogP: 4.248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181658  Sterimol/B1: 2.12463  Sterimol/B2: 3.92745  Sterimol/B3: 5.46737
  Sterimol/B4: 9.10568  Sterimol/L: 15.6271 
 
 Surface and Volume Properties
  Accessible surface: 595.805  Positive charged surface: 350.621  Negative charged surface: 245.185  Volume: 336.75
  Hydrophobic surface: 422.042  Hydrophilic surface: 173.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.