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OTAVA-ZINC05376824

 MMsINC code: MMs02596047
Type: Ionized
Formula: C18H13N2O3S-
SMILES:   S\1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N/C/1=N/c1ccccc1C
InChI:   InChI=1/C18H14N2O3S/c1-11-4-2-3-5-14(11)19-18-20-16(21)15(24-18)10-12-6-8-13(9-7-12)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)/p-1/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -5.39961  SlogP: 2.25012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168617  Sterimol/B1: 2.28018  Sterimol/B2: 5.37831  Sterimol/B3: 6.12342
  Sterimol/B4: 6.15988  Sterimol/L: 13.1941 
 
 Surface and Volume Properties
  Accessible surface: 578.021  Positive charged surface: 297.344  Negative charged surface: 280.678  Volume: 306.5
  Hydrophobic surface: 382.539  Hydrophilic surface: 195.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs02596046
OTAVA-ZINC05376824