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ASINEX-ZINC00062436

 MMsINC code: MMs00067307
Type: Neutral
Formula: C14H16N4O2S
SMILES:   S(CC(=O)NC(C)c1ccccc1)C1=NC(=O)C(=NN1)C
InChI:   InChI=1/C14H16N4O2S/c1-9(11-6-4-3-5-7-11)15-12(19)8-21-14-16-13(20)10(2)17-18-14/h3-7,9H,8H2,1-2H3,(H,15,19)(H,16,18,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=62.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.374 g/mol  logS: -4.25495  SlogP: 1.5542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377291  Sterimol/B1: 3.33343  Sterimol/B2: 3.37478  Sterimol/B3: 3.66284
  Sterimol/B4: 5.42947  Sterimol/L: 17.7642 
 
 Surface and Volume Properties
  Accessible surface: 559.878  Positive charged surface: 319.768  Negative charged surface: 240.111  Volume: 279.75
  Hydrophobic surface: 346.38  Hydrophilic surface: 213.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.