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IBS-ZINC02217771

 MMsINC code: MMs01806159
Type: Neutral
Formula: C14H12N2O5S
SMILES:   S(\C(=C\c1ccc(cc1)C(O)=O)\C(O)=O)C1=NC(=O)CCN1
InChI:   InChI=1/C14H12N2O5S/c17-11-5-6-15-14(16-11)22-10(13(20)21)7-8-1-3-9(4-2-8)12(18)19/h1-4,7H,5-6H2,(H,18,19)(H,20,21)(H,15,16,17)/b10-7+

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Potential Energy
Epot(MMFF94)=52.1839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.325 g/mol  logS: -3.6283  SlogP: 1.4194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748503  Sterimol/B1: 2.4522  Sterimol/B2: 3.66139  Sterimol/B3: 3.78893
  Sterimol/B4: 5.07707  Sterimol/L: 16.4701 
 
 Surface and Volume Properties
  Accessible surface: 523.747  Positive charged surface: 302.314  Negative charged surface: 221.433  Volume: 268.25
  Hydrophobic surface: 234.656  Hydrophilic surface: 289.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01806160
IBS-ZINC02217771