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PUBCHEM-ZINC03108912

 MMsINC code: MMs02995285
Type: Neutral
Formula: C15H13N3O4S
SMILES:   s1cccc1C(=O)NCC(=O)N\N=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H13N3O4S/c19-13(9-16-14(20)12-2-1-7-23-12)18-17-8-10-3-5-11(6-4-10)15(21)22/h1-8H,9H2,(H,16,20)(H,18,19)(H,21,22)/b17-8+

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Potential Energy
Epot(MMFF94)=74.9028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.352 g/mol  logS: -3.48679  SlogP: 1.3264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00150828  Sterimol/B1: 2.37371  Sterimol/B2: 2.37639  Sterimol/B3: 3.61963
  Sterimol/B4: 5.14243  Sterimol/L: 20.7704 
 
 Surface and Volume Properties
  Accessible surface: 588.885  Positive charged surface: 308.293  Negative charged surface: 280.591  Volume: 289.5
  Hydrophobic surface: 357.484  Hydrophilic surface: 231.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02995286
PUBCHEM-ZINC03108912