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ASINEX-ZINC01342050

 MMsINC code: MMs00240250
Type: Neutral
Formula: C15H21N5O2S
SMILES:   S(=O)(=O)(N1CCCCC1CC)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C15H21N5O2S/c1-3-13-6-4-5-9-20(13)23(21,22)14-7-8-15(12(2)10-14)19-11-16-17-18-19/h7-8,10-11,13H,3-6,9H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=92.8562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.432 g/mol  logS: -2.41049  SlogP: 1.92392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952003  Sterimol/B1: 2.34565  Sterimol/B2: 2.97566  Sterimol/B3: 4.76472
  Sterimol/B4: 7.20679  Sterimol/L: 15.481 
 
 Surface and Volume Properties
  Accessible surface: 541.481  Positive charged surface: 312.335  Negative charged surface: 195.473  Volume: 304.25
  Hydrophobic surface: 431.56  Hydrophilic surface: 109.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.