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ASINEX-ZINC05027405

 MMsINC code: MMs00438831
Type: Ionized
Formula: C12H9N2O4S-
SMILES:   S1\C(=C/c2ccccc2OCC(=O)[O-])\C(=O)NC1=N
InChI:   InChI=1/C12H10N2O4S/c13-12-14-11(17)9(19-12)5-7-3-1-2-4-8(7)18-6-10(15)16/h1-5H,6H2,(H,15,16)(H2,13,14,17)/p-1/b9-5-

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Potential Energy
Epot(MMFF94)=32.3554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.28 g/mol  logS: -3.59809  SlogP: -0.04603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961997  Sterimol/B1: 2.54632  Sterimol/B2: 3.05979  Sterimol/B3: 3.73045
  Sterimol/B4: 8.55676  Sterimol/L: 12.3361 
 
 Surface and Volume Properties
  Accessible surface: 482.145  Positive charged surface: 238.72  Negative charged surface: 243.425  Volume: 234.25
  Hydrophobic surface: 198.879  Hydrophilic surface: 283.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00438830
ASINEX-ZINC05027405