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IFLAB-ZINC00144655

 MMsINC code: MMs01975361
Type: Neutral
Formula: C16H14N2O3S
SMILES:   s1c2N=CN(C(CC)C(O)=O)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C16H14N2O3S/c1-2-12(16(20)21)18-9-17-14-11(15(18)19)8-13(22-14)10-6-4-3-5-7-10/h3-9,12H,2H2,1H3,(H,20,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=48.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.365 g/mol  logS: -4.86675  SlogP: 3.3939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684006  Sterimol/B1: 2.39758  Sterimol/B2: 2.46812  Sterimol/B3: 5.584
  Sterimol/B4: 5.63181  Sterimol/L: 16.3715 
 
 Surface and Volume Properties
  Accessible surface: 521.326  Positive charged surface: 265.682  Negative charged surface: 255.644  Volume: 280.75
  Hydrophobic surface: 358.036  Hydrophilic surface: 163.29
 
 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


MMs01975362
IFLAB-ZINC00144655