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ASINEX-ZINC01777244

 MMsINC code: MMs00256976
Type: Neutral
Formula: C15H14N2O2S
SMILES:   s1cc(c2c1N=CNC2=O)-c1ccc(OCCC)cc1
InChI:   InChI=1/C15H14N2O2S/c1-2-7-19-11-5-3-10(4-6-11)12-8-20-15-13(12)14(18)16-9-17-15/h3-6,8-9H,2,7H2,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=42.9086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -5.05848  SlogP: 3.6071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336844  Sterimol/B1: 2.79829  Sterimol/B2: 3.21085  Sterimol/B3: 3.27206
  Sterimol/B4: 5.83502  Sterimol/L: 16.1561 
 
 Surface and Volume Properties
  Accessible surface: 510.579  Positive charged surface: 306.535  Negative charged surface: 204.044  Volume: 263.625
  Hydrophobic surface: 377.583  Hydrophilic surface: 132.996
 
 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.