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ASINEX-ZINC00098499

 MMsINC code: MMs00074458
Type: Neutral
Formula: C17H16N2O3S
SMILES:   s1cc(c2c1N=CN(C(CC)C(O)=O)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C17H16N2O3S/c1-3-13(17(21)22)19-9-18-15-14(16(19)20)12(8-23-15)11-6-4-10(2)5-7-11/h4-9,13H,3H2,1-2H3,(H,21,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=52.8266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -5.37187  SlogP: 3.70232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125065  Sterimol/B1: 2.30337  Sterimol/B2: 3.10939  Sterimol/B3: 6.29079
  Sterimol/B4: 7.81482  Sterimol/L: 13.7654 
 
 Surface and Volume Properties
  Accessible surface: 540.063  Positive charged surface: 293.929  Negative charged surface: 246.134  Volume: 300.5
  Hydrophobic surface: 393.862  Hydrophilic surface: 146.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00074459
ASINEX-ZINC00098499