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ASINEX-ZINC00420136

 MMsINC code: MMs00133100
Type: Neutral
Formula: C11H16N4O3S
SMILES:   S(CC(=O)NCC1OCCC1)c1nc(N)cc(O)n1
InChI:   InChI=1/C11H16N4O3S/c12-8-4-9(16)15-11(14-8)19-6-10(17)13-5-7-2-1-3-18-7/h4,7H,1-3,5-6H2,(H,13,17)(H3,12,14,15,16)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=9.20518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.34 g/mol  logS: -2.75992  SlogP: 0.1517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174157  Sterimol/B1: 2.74635  Sterimol/B2: 3.19143  Sterimol/B3: 3.71009
  Sterimol/B4: 4.96923  Sterimol/L: 17.8415 
 
 Surface and Volume Properties
  Accessible surface: 528.862  Positive charged surface: 375.562  Negative charged surface: 153.3  Volume: 252.625
  Hydrophobic surface: 266.151  Hydrophilic surface: 262.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.