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ASINEX-ZINC04216490

 MMsINC code: MMs00318381
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-/m1/s1

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Potential Energy
Epot(MMFF94)=95.8123 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: 0.18424  Sterimol/B1: 2.32599  Sterimol/B2: 3.42768  Sterimol/B3: 5.56469
  Sterimol/B4: 7.56149  Sterimol/L: 13.8976 
 
 Surface and Volume Properties
  Accessible surface: 523.426  Positive charged surface: 304.895  Negative charged surface: 186.081  Volume: 304.125
  Hydrophobic surface: 409.337  Hydrophilic surface: 114.089
 
 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.