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ASINEX-ZINC00905418

 MMsINC code: MMs00214682
Type: Neutral
Formula: C16H22N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2C(CCCC2C)C)n1C
InChI:   InChI=1/C16H22N4OS2/c1-11-6-4-7-12(2)20(11)14(21)10-23-16-18-17-15(19(16)3)13-8-5-9-22-13/h5,8-9,11-12H,4,6-7,10H2,1-3H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=77.3008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.511 g/mol  logS: -5.28389  SlogP: 3.7844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330537  Sterimol/B1: 1.969  Sterimol/B2: 3.29944  Sterimol/B3: 3.85947
  Sterimol/B4: 6.86385  Sterimol/L: 18.4352 
 
 Surface and Volume Properties
  Accessible surface: 590.18  Positive charged surface: 368.89  Negative charged surface: 221.291  Volume: 329.25
  Hydrophobic surface: 465.326  Hydrophilic surface: 124.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.