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PUBCHEM-ZINC06251205

 MMsINC code: MMs03638689
Type: Ionized
Formula: C18H14N3O6S-
SMILES:   s1cc(cc1)C1N(OC2C1C(=O)N(C2=O)c1cc(ccc1)C(=O)[O-])CC(=O)N
InChI:   InChI=1/C18H15N3O6S/c19-12(22)7-20-14(10-4-5-28-8-10)13-15(27-20)17(24)21(16(13)23)11-3-1-2-9(6-11)18(25)26/h1-6,8,13-15H,7H2,(H2,19,22)(H,25,26)/p-1/t13-,14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=55.2113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.391 g/mol  logS: -3.76802  SlogP: -0.4611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.076154  Sterimol/B1: 3.0859  Sterimol/B2: 3.87905  Sterimol/B3: 4.00269
  Sterimol/B4: 8.25471  Sterimol/L: 15.4507 
 
 Surface and Volume Properties
  Accessible surface: 602.804  Positive charged surface: 278.302  Negative charged surface: 324.502  Volume: 333.375
  Hydrophobic surface: 352.177  Hydrophilic surface: 250.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03638688
PUBCHEM-ZINC06251205