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ASINEX-ZINC00845556

 MMsINC code: MMs00189762
Type: Neutral
Formula: C8H12N4O2S
SMILES:   S=C1NC2N(C)C(=O)N(C)C(=O)C2N1C
InChI:   InChI=1/C8H12N4O2S/c1-10-4-5(9-7(10)15)11(2)8(14)12(3)6(4)13/h4-5H,1-3H3,(H,9,15)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=12.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.276 g/mol  logS: -1.31945  SlogP: -0.9752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805275  Sterimol/B1: 2.87338  Sterimol/B2: 3.08247  Sterimol/B3: 3.10439
  Sterimol/B4: 6.03206  Sterimol/L: 11.2497 
 
 Surface and Volume Properties
  Accessible surface: 400.819  Positive charged surface: 289.623  Negative charged surface: 111.196  Volume: 196.25
  Hydrophobic surface: 244.659  Hydrophilic surface: 156.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.