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ASINEX-ZINC00036090

 MMsINC code: MMs00061521
Type: Neutral
Formula: C11H13N3S2
SMILES:   s1c(nnc1SCc1ccc(cc1C)C)N
InChI:   InChI=1/C11H13N3S2/c1-7-3-4-9(8(2)5-7)6-15-11-14-13-10(12)16-11/h3-5H,6H2,1-2H3,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.378 g/mol  logS: -5.38285  SlogP: 3.29584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320793  Sterimol/B1: 3.10865  Sterimol/B2: 3.37133  Sterimol/B3: 3.55872
  Sterimol/B4: 4.89227  Sterimol/L: 16.1056 
 
 Surface and Volume Properties
  Accessible surface: 471.74  Positive charged surface: 249.677  Negative charged surface: 222.063  Volume: 233.75
  Hydrophobic surface: 310.277  Hydrophilic surface: 161.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.