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CHEMBRIDGE-ZINC02851520

 MMsINC code: MMs00726967
Type: Neutral
Formula: C20H22N6O2S2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1CC=C)C(NC(=O)c1ccccc1)C)C
InChI:   InChI=1/C20H22N6O2S2/c1-4-10-26-17(14(3)22-18(28)15-8-6-5-7-9-15)24-25-20(26)30-12-16(27)23-19-21-13(2)11-29-19/h4-9,11,14H,1,10,12H2,2-3H3,(H,22,28)(H,21,23,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=63.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.568 g/mol  logS: -5.85101  SlogP: 3.81272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267088  Sterimol/B1: 3.63584  Sterimol/B2: 3.90014  Sterimol/B3: 4.10305
  Sterimol/B4: 9.15223  Sterimol/L: 22.9993 
 
 Surface and Volume Properties
  Accessible surface: 746.899  Positive charged surface: 413.913  Negative charged surface: 332.986  Volume: 404.75
  Hydrophobic surface: 508.201  Hydrophilic surface: 238.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.