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ASINEX-ZINC05001299

 MMsINC code: MMs00430441
Type: Neutral
Formula: C15H15N3OS2
SMILES:   S1CC(=O)N(C1=N)c1sc(cn1)Cc1ccc(cc1)CC
InChI:   InChI=1/C15H15N3OS2/c1-2-10-3-5-11(6-4-10)7-12-8-17-15(21-12)18-13(19)9-20-14(18)16/h3-6,8,16H,2,7,9H2,1H3/b16-14-

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Potential Energy
Epot(MMFF94)=45.4713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.437 g/mol  logS: -5.68209  SlogP: 3.31081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917586  Sterimol/B1: 3.35662  Sterimol/B2: 3.35968  Sterimol/B3: 4.69229
  Sterimol/B4: 5.08104  Sterimol/L: 16.9919 
 
 Surface and Volume Properties
  Accessible surface: 541.078  Positive charged surface: 333.39  Negative charged surface: 207.688  Volume: 286.125
  Hydrophobic surface: 360.69  Hydrophilic surface: 180.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.