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IBS-ZINC02266520

 MMsINC code: MMs01819060
Type: Ionized
Formula: C25H21N2O7S-
SMILES:   S(Oc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCC(=O)[O-])(=O)(=O)
c1ccc(cc1)C
InChI:   InChI=1/C25H22N2O7S/c1-17-7-13-21(14-8-17)35(32,33)34-20-11-9-18(10-12-20)15-22(25(31)26-16-23(28)29)27-24(30)19-5-3-2-4-6-19/h2-15H,16H2,1H3,(H,26,31)(H,27,30)(H,28,29)/p-1/b22-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.516 g/mol  logS: -6.87039  SlogP: 1.39972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103982  Sterimol/B1: 2.32063  Sterimol/B2: 4.78136  Sterimol/B3: 7.22262
  Sterimol/B4: 9.12805  Sterimol/L: 19.7548 
 
 Surface and Volume Properties
  Accessible surface: 770.335  Positive charged surface: 389.942  Negative charged surface: 380.393  Volume: 438.125
  Hydrophobic surface: 557.013  Hydrophilic surface: 213.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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: 0
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Parent related molecule:


MMs01819059
IBS-ZINC02266520