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ASINEX-ZINC00337253

 MMsINC code: MMs00120462
Type: Neutral
Formula: C14H17N3OS
SMILES:   s1c2cc(ccc2nc1N)C(=O)NC1CCCCC1
InChI:   InChI=1/C14H17N3OS/c15-14-17-11-7-6-9(8-12(11)19-14)13(18)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,15,17)(H,16,18)

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Potential Energy
Epot(MMFF94)=25.4915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.376 g/mol  logS: -4.00988  SlogP: 2.941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349638  Sterimol/B1: 2.85323  Sterimol/B2: 2.98668  Sterimol/B3: 3.41703
  Sterimol/B4: 4.89399  Sterimol/L: 17.2339 
 
 Surface and Volume Properties
  Accessible surface: 509.202  Positive charged surface: 328.117  Negative charged surface: 181.086  Volume: 259.875
  Hydrophobic surface: 367.884  Hydrophilic surface: 141.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.