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IFLAB-ZINC00145965

 MMsINC code: MMs01975540
Type: Ionized
Formula: C16H13N2O3S-
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)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=42.4882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -5.27002  SlogP: 1.97752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113845  Sterimol/B1: 2.91777  Sterimol/B2: 3.28356  Sterimol/B3: 4.65601
  Sterimol/B4: 7.38297  Sterimol/L: 13.5354 
 
 Surface and Volume Properties
  Accessible surface: 518.378  Positive charged surface: 265.259  Negative charged surface: 253.119  Volume: 281.875
  Hydrophobic surface: 364.325  Hydrophilic surface: 154.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01975539
IFLAB-ZINC00145965