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IBS-ZINC05112088

 MMsINC code: MMs01923225
Type: Neutral
Formula: C14H13N3O5S
SMILES:   S(\C(=C\c1ccc(OCC(O)=O)cc1)\C(O)=O)c1[nH]nc(n1)C
InChI:   InChI=1/C14H13N3O5S/c1-8-15-14(17-16-8)23-11(13(20)21)6-9-2-4-10(5-3-9)22-7-12(18)19/h2-6H,7H2,1H3,(H,18,19)(H,20,21)(H,15,16,17)/b11-6-

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Potential Energy
Epot(MMFF94)=91.3833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.34 g/mol  logS: -3.98014  SlogP: 1.79432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105237  Sterimol/B1: 2.71107  Sterimol/B2: 2.93942  Sterimol/B3: 5.16202
  Sterimol/B4: 6.75892  Sterimol/L: 16.5857 
 
 Surface and Volume Properties
  Accessible surface: 572.65  Positive charged surface: 332.244  Negative charged surface: 240.406  Volume: 281.875
  Hydrophobic surface: 293.936  Hydrophilic surface: 278.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs01923226
IBS-ZINC05112088