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IBS-ZINC02265854

 MMsINC code: MMs01818925
Type: Ionized
Formula: C18H13N3O5S-2
SMILES:   S(\C(=C/c1oc(cc1)-c1cccc(C(=O)[O-])c1C)\C(=O)[O-])c1nc([nH]n
1)C
InChI:   InChI=1/C18H15N3O5S/c1-9-12(4-3-5-13(9)16(22)23)14-7-6-11(26-14)8-15(17(24)25)27-18-19-10(2)20-21-18/h3-8H,1-2H3,(H,22,23)(H,24,25)(H,19,20,21)/p-2/b15-8-

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Potential Energy
Epot(MMFF94)=68.7204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.384 g/mol  logS: -7.04489  SlogP: 0.92814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961495  Sterimol/B1: 2.30115  Sterimol/B2: 4.70514  Sterimol/B3: 5.84104
  Sterimol/B4: 6.97141  Sterimol/L: 15.1654 
 
 Surface and Volume Properties
  Accessible surface: 618.114  Positive charged surface: 292.194  Negative charged surface: 325.92  Volume: 330.875
  Hydrophobic surface: 387.141  Hydrophilic surface: 230.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01818924
IBS-ZINC02265854