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ASINEX-ZINC00413767

 MMsINC code: MMs00130255
Type: Neutral
Formula: C12H15N5O2S
SMILES:   S(=O)(=O)(NCC1CC1)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C12H15N5O2S/c1-9-6-11(20(18,19)14-7-10-2-3-10)4-5-12(9)17-8-13-15-16-17/h4-6,8,10,14H,2-3,7H2,1H3

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Potential Energy
Epot(MMFF94)=46.3447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.351 g/mol  logS: -1.68049  SlogP: 0.65902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121936  Sterimol/B1: 2.42504  Sterimol/B2: 3.84463  Sterimol/B3: 5.7237
  Sterimol/B4: 5.85679  Sterimol/L: 15.0722 
 
 Surface and Volume Properties
  Accessible surface: 509.022  Positive charged surface: 261.832  Negative charged surface: 214.142  Volume: 259.375
  Hydrophobic surface: 339.925  Hydrophilic surface: 169.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.