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ASINEX-ZINC04126983

 MMsINC code: MMs00306326
Type: Neutral
Formula: C15H14N2O2S
SMILES:   s1c2nc3cc(ccc3cc2cc1C(=O)NCCO)C
InChI:   InChI=1/C15H14N2O2S/c1-9-2-3-10-7-11-8-13(14(19)16-4-5-18)20-15(11)17-12(10)6-9/h2-3,6-8,18H,4-5H2,1H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=55.2645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -4.80878  SlogP: 2.48002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00885662  Sterimol/B1: 2.39822  Sterimol/B2: 2.50985  Sterimol/B3: 2.80814
  Sterimol/B4: 5.71227  Sterimol/L: 17.7047 
 
 Surface and Volume Properties
  Accessible surface: 520.967  Positive charged surface: 299.581  Negative charged surface: 211.031  Volume: 264.875
  Hydrophobic surface: 394.333  Hydrophilic surface: 126.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.