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ASINEX-ZINC00258617

 MMsINC code: MMs00101268
Type: Neutral
Formula: C17H17N3O2S
SMILES:   S=C1NC(C(C(=O)N)=C(N1)C)c1c2c(ccc1OC)cccc2
InChI:   InChI=1/C17H17N3O2S/c1-9-13(16(18)21)15(20-17(23)19-9)14-11-6-4-3-5-10(11)7-8-12(14)22-2/h3-8,15H,1-2H3,(H2,18,21)(H2,19,20,23)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -5.53285  SlogP: 2.222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25687  Sterimol/B1: 3.20402  Sterimol/B2: 3.28786  Sterimol/B3: 6.59362
  Sterimol/B4: 7.03758  Sterimol/L: 13.0781 
 
 Surface and Volume Properties
  Accessible surface: 520.791  Positive charged surface: 297.421  Negative charged surface: 216.816  Volume: 302.375
  Hydrophobic surface: 339.499  Hydrophilic surface: 181.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.