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ASINEX-ZINC01342062

 MMsINC code: MMs00240254
Type: Neutral
Formula: C14H19N5O2S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C14H19N5O2S/c1-11-9-13(6-7-14(11)18-10-15-16-17-18)22(20,21)19-8-4-3-5-12(19)2/h6-7,9-10,12H,3-5,8H2,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=97.1346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.405 g/mol  logS: -2.20872  SlogP: 1.53382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890668  Sterimol/B1: 2.39834  Sterimol/B2: 3.47228  Sterimol/B3: 4.39023
  Sterimol/B4: 6.08321  Sterimol/L: 15.4775 
 
 Surface and Volume Properties
  Accessible surface: 515.982  Positive charged surface: 295.206  Negative charged surface: 187.803  Volume: 288.25
  Hydrophobic surface: 413.213  Hydrophilic surface: 102.769
 
 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.