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CHEMBLOCK-ZINC04401900

 MMsINC code: MMs00549998
Type: Neutral
Formula: C15H19N5OS2
SMILES:   S(CC(=NO)CSc1nc(cc(n1)C)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C15H19N5OS2/c1-9-5-10(2)17-14(16-9)22-7-13(20-21)8-23-15-18-11(3)6-12(4)19-15/h5-6,21H,7-8H2,1-4H3

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Potential Energy
Epot(MMFF94)=45.0053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.483 g/mol  logS: -5.63135  SlogP: 3.21488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103106  Sterimol/B1: 2.35149  Sterimol/B2: 2.63392  Sterimol/B3: 2.76017
  Sterimol/B4: 9.49288  Sterimol/L: 18.1525 
 
 Surface and Volume Properties
  Accessible surface: 645.532  Positive charged surface: 407.109  Negative charged surface: 238.424  Volume: 325.5
  Hydrophobic surface: 463.592  Hydrophilic surface: 181.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.