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ASINEX-ZINC04944439

 MMsINC code: MMs00409272
Type: Neutral
Formula: C15H15N3O3S
SMILES:   S(CC)C=1NC(=O)C2=C(NC(=O)CC2c2ccc(O)cc2)N=1
InChI:   InChI=1/C15H15N3O3S/c1-2-22-15-17-13-12(14(21)18-15)10(7-11(20)16-13)8-3-5-9(19)6-4-8/h3-6,10,19H,2,7H2,1H3,(H2,16,17,18,20,21)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.86409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -3.95131  SlogP: 1.4462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16678  Sterimol/B1: 3.39596  Sterimol/B2: 3.68328  Sterimol/B3: 5.22415
  Sterimol/B4: 5.52974  Sterimol/L: 15.1574 
 
 Surface and Volume Properties
  Accessible surface: 529.156  Positive charged surface: 320.131  Negative charged surface: 209.025  Volume: 277.25
  Hydrophobic surface: 272.493  Hydrophilic surface: 256.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.