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ASINEX-ZINC00779334

 MMsINC code: MMs00159228
Type: Neutral
Formula: C16H22N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)N(C)C)n1C1CCCCC1
InChI:   InChI=1/C16H22N4OS2/c1-19(2)14(21)11-23-16-18-17-15(13-9-6-10-22-13)20(16)12-7-4-3-5-8-12/h6,9-10,12H,3-5,7-8,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=60.2398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.511 g/mol  logS: -5.34646  SlogP: 3.7876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546093  Sterimol/B1: 3.64179  Sterimol/B2: 3.66625  Sterimol/B3: 5.65984
  Sterimol/B4: 6.1464  Sterimol/L: 17.1189 
 
 Surface and Volume Properties
  Accessible surface: 594.05  Positive charged surface: 403.113  Negative charged surface: 190.937  Volume: 328.375
  Hydrophobic surface: 506.134  Hydrophilic surface: 87.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.