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IBS-ZINC05112088

 MMsINC code: MMs01923226
Type: Ionized
Formula: C14H11N3O5S-2
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)/p-2/b11-6-

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Potential Energy
Epot(MMFF94)=56.7553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.324 g/mol  logS: -4.50104  SlogP: -0.87508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293622  Sterimol/B1: 2.15135  Sterimol/B2: 2.82558  Sterimol/B3: 3.89882
  Sterimol/B4: 9.36278  Sterimol/L: 15.3935 
 
 Surface and Volume Properties
  Accessible surface: 552.812  Positive charged surface: 253.359  Negative charged surface: 299.453  Volume: 278.5
  Hydrophobic surface: 306.781  Hydrophilic surface: 246.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 4  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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MMs01923225
IBS-ZINC05112088