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ASINEX-ZINC04161512

 MMsINC code: MMs00312737
Type: Neutral
Formula: C15H22N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(C)(C)C)n1CCOC
InChI:   InChI=1/C15H22N4O2S2/c1-15(2,3)16-12(20)10-23-14-18-17-13(11-6-5-9-22-11)19(14)7-8-21-4/h5-6,9H,7-8,10H2,1-4H3,(H,16,20)

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Potential Energy
Epot(MMFF94)=61.5474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.499 g/mol  logS: -5.10558  SlogP: 2.9262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334989  Sterimol/B1: 2.02787  Sterimol/B2: 4.80542  Sterimol/B3: 5.28681
  Sterimol/B4: 6.36594  Sterimol/L: 18.5863 
 
 Surface and Volume Properties
  Accessible surface: 615.647  Positive charged surface: 400.335  Negative charged surface: 215.313  Volume: 330.5
  Hydrophobic surface: 457.699  Hydrophilic surface: 157.948
 
 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.