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ASINEX-ZINC04102728

 MMsINC code: MMs00303491
Type: Neutral
Formula: C11H12N4O2S2
SMILES:   s1cccc1CNC(=O)CSC1=NC(=O)C(=NN1)C
InChI:   InChI=1/C11H12N4O2S2/c1-7-10(17)13-11(15-14-7)19-6-9(16)12-5-8-3-2-4-18-8/h2-4H,5-6H2,1H3,(H,12,16)(H,13,15,17)

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Potential Energy
Epot(MMFF94)=45.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.375 g/mol  logS: -3.73441  SlogP: 1.2256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246902  Sterimol/B1: 2.7057  Sterimol/B2: 3.33562  Sterimol/B3: 3.88284
  Sterimol/B4: 5.68346  Sterimol/L: 17.3928 
 
 Surface and Volume Properties
  Accessible surface: 527.564  Positive charged surface: 281.416  Negative charged surface: 246.148  Volume: 253.75
  Hydrophobic surface: 315.143  Hydrophilic surface: 212.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.