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ASINEX-ZINC00336416

 MMsINC code: MMs00120395
Type: Neutral
Formula: C15H14N2OS
SMILES:   s1c2c(nc1NCC(O)c1ccccc1)cccc2
InChI:   InChI=1/C15H14N2OS/c18-13(11-6-2-1-3-7-11)10-16-15-17-12-8-4-5-9-14(12)19-15/h1-9,13,18H,10H2,(H,16,17)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=56.7237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.356 g/mol  logS: -4.03355  SlogP: 3.5373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535207  Sterimol/B1: 3.12518  Sterimol/B2: 3.5772  Sterimol/B3: 3.68968
  Sterimol/B4: 5.00299  Sterimol/L: 16.7075 
 
 Surface and Volume Properties
  Accessible surface: 510.07  Positive charged surface: 277.336  Negative charged surface: 232.734  Volume: 257.875
  Hydrophobic surface: 412.591  Hydrophilic surface: 97.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.