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ASINEX-ZINC04504689

 MMsINC code: MMs00345130
Type: Ionized
Formula: C14H8N3O3S-
SMILES:   s1c2c(nc1NC(=O)c1ncccc1C(=O)[O-])cccc2
InChI:   InChI=1/C14H9N3O3S/c18-12(11-8(13(19)20)4-3-7-15-11)17-14-16-9-5-1-2-6-10(9)21-14/h1-7H,(H,19,20)(H,16,17,18)/p-1

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Potential Energy
Epot(MMFF94)=43.0301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.302 g/mol  logS: -3.76635  SlogP: 1.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00739584  Sterimol/B1: 2.57369  Sterimol/B2: 3.11038  Sterimol/B3: 3.74318
  Sterimol/B4: 5.54225  Sterimol/L: 15.6614 
 
 Surface and Volume Properties
  Accessible surface: 499.829  Positive charged surface: 242.95  Negative charged surface: 256.879  Volume: 250.875
  Hydrophobic surface: 329.408  Hydrophilic surface: 170.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00345129
ASINEX-ZINC04504689