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ASINEX-ZINC00314160

 MMsINC code: MMs00116729
Type: Neutral
Formula: C15H15N5OS
SMILES:   S(CC(=O)NCCc1ccccc1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C15H15N5OS/c21-12(16-7-6-11-4-2-1-3-5-11)8-22-15-13-14(18-9-17-13)19-10-20-15/h1-5,9-10H,6-8H2,(H,16,21)(H,17,18,19,20)

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Potential Energy
Epot(MMFF94)=59.3823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.385 g/mol  logS: -4.80654  SlogP: 1.80387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028964  Sterimol/B1: 3.52413  Sterimol/B2: 3.61717  Sterimol/B3: 3.61833
  Sterimol/B4: 5.36936  Sterimol/L: 19.6681 
 
 Surface and Volume Properties
  Accessible surface: 575.314  Positive charged surface: 391.308  Negative charged surface: 184.006  Volume: 291.125
  Hydrophobic surface: 380.625  Hydrophilic surface: 194.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.