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IBS-ZINC05186478

 MMsINC code: MMs01928398
Type: Neutral
Formula: C21H18N2O5S
SMILES:   S(Oc1cc(ccc1)\C=N\Nc1ccc(cc1)C(O)=O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C21H18N2O5S/c1-15-5-11-20(12-6-15)29(26,27)28-19-4-2-3-16(13-19)14-22-23-18-9-7-17(8-10-18)21(24)25/h2-14,23H,1H3,(H,24,25)/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -5.54756  SlogP: 3.90692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319144  Sterimol/B1: 1.969  Sterimol/B2: 2.73629  Sterimol/B3: 3.5654
  Sterimol/B4: 10.1214  Sterimol/L: 18.7369 
 
 Surface and Volume Properties
  Accessible surface: 659.363  Positive charged surface: 343.129  Negative charged surface: 316.234  Volume: 364
  Hydrophobic surface: 454.117  Hydrophilic surface: 205.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01928399
IBS-ZINC05186478