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CHEMSTAR-ZINC04556392

 MMsINC code: MMs01119528
Type: Ionized
Formula: C18H14N3O6S-
SMILES:   S1C2N(C(=O)C2NC(=O)c2ccc(cc2)C#N)C(C(=O)[O-])=C(C1)COC(=O)C
InChI:   InChI=1/C18H15N3O6S/c1-9(22)27-7-12-8-28-17-13(16(24)21(17)14(12)18(25)26)20-15(23)11-4-2-10(6-19)3-5-11/h2-5,13,17H,7-8H2,1H3,(H,20,23)(H,25,26)/p-1/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.391 g/mol  logS: -4.37159  SlogP: -0.861116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694559  Sterimol/B1: 2.42973  Sterimol/B2: 4.08806  Sterimol/B3: 5.42767
  Sterimol/B4: 6.16323  Sterimol/L: 19.9252 
 
 Surface and Volume Properties
  Accessible surface: 646.006  Positive charged surface: 275.961  Negative charged surface: 336.983  Volume: 339.625
  Hydrophobic surface: 316.18  Hydrophilic surface: 329.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01119527
CHEMSTAR-ZINC04556392