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ASINEX-ZINC05027138

 MMsINC code: MMs00438508
Type: Neutral
Formula: C13H10N4O4S
SMILES:   s1cccc1C(C=1C(=O)N=CNC=1O)C=1C(=O)NC=[NH+]C=1[O-]
InChI:   InChI=1/C13H10N4O4S/c18-10-8(11(19)15-4-14-10)7(6-2-1-3-22-6)9-12(20)16-5-17-13(9)21/h1-5,7H,(H2,14,15,18,19)(H2,16,17,20,21)

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Potential Energy
Epot(MMFF94)=22.4966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.313 g/mol  logS: -3.22764  SlogP: -1.3598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229698  Sterimol/B1: 2.30762  Sterimol/B2: 3.63614  Sterimol/B3: 4.76903
  Sterimol/B4: 8.36413  Sterimol/L: 11.7209 
 
 Surface and Volume Properties
  Accessible surface: 463.984  Positive charged surface: 296.628  Negative charged surface: 167.355  Volume: 253.5
  Hydrophobic surface: 212.871  Hydrophilic surface: 251.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 2
  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: no related molecules available.