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IFLAB-ZINC00145965

MMsINC code: MMs01975539

Type: Neutral
Formula: C16H14N2O3S
SMILES:   s1c2N=CN(C(C(O)=O)C)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C16H14N2O3S/c1-9(16(20)21)18-8-17-14-13(15(18)19)12(10(2)22-14)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,20,21)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=53.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.365 g/mol  logS: -5.00957  SlogP: 3.31222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110993  Sterimol/B1: 3.30659  Sterimol/B2: 3.51762  Sterimol/B3: 3.83748
  Sterimol/B4: 7.47265  Sterimol/L: 12.7567 
 
 Surface and Volume Properties
  Accessible surface: 520.295  Positive charged surface: 283.679  Negative charged surface: 236.616  Volume: 282.25
  Hydrophobic surface: 365.009  Hydrophilic surface: 155.286
 
 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


MMs01975540
IFLAB-ZINC00145965