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ASINEX-ZINC00779094

 MMsINC code: MMs00159034
Type: Ionized
Formula: C18H14N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccccc1NC(=O)C=1C(=O)N2CCc3c2c(ccc3)C=1O
InChI:   InChI=1/C18H15N3O5S/c19-27(25,26)13-7-2-1-6-12(13)20-17(23)14-16(22)11-5-3-4-10-8-9-21(15(10)11)18(14)24/h1-7H,8-9H2,(H4,19,20,22,23,24,25,26)/p-1

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Potential Energy
Epot(MMFF94)=62.6566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.392 g/mol  logS: -4.22417  SlogP: 1.46867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081447  Sterimol/B1: 2.44565  Sterimol/B2: 2.97568  Sterimol/B3: 5.59474
  Sterimol/B4: 6.73103  Sterimol/L: 16.2696 
 
 Surface and Volume Properties
  Accessible surface: 577.352  Positive charged surface: 294.33  Negative charged surface: 283.022  Volume: 321.125
  Hydrophobic surface: 403.902  Hydrophilic surface: 173.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00159033
ASINEX-ZINC00779094