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IFLAB-ZINC01784728

 MMsINC code: MMs01985945
Type: Ionized
Formula: C19H18N3O4S-
SMILES:   s1c2N=CN(C(C(=O)[O-])C)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C19H19N3O4S/c1-9-5-6-13(10(2)7-9)21-16(23)15-11(3)14-17(27-15)20-8-22(18(14)24)12(4)19(25)26/h5-8,12H,1-4H3,(H,21,23)(H,25,26)/p-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=47.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.436 g/mol  logS: -5.44802  SlogP: 2.17966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221124  Sterimol/B1: 3.31043  Sterimol/B2: 4.34393  Sterimol/B3: 4.74618
  Sterimol/B4: 4.90613  Sterimol/L: 19.4879 
 
 Surface and Volume Properties
  Accessible surface: 623.577  Positive charged surface: 331.027  Negative charged surface: 292.551  Volume: 345.625
  Hydrophobic surface: 436.254  Hydrophilic surface: 187.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01985944
IFLAB-ZINC01784728