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CHEMBRIDGE-ZINC01221249

 MMsINC code: MMs00690326
Type: Ionized
Formula: C19H13N2O4S2-
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N(NC(=O)Cc2ccccc2)C1=S
InChI:   InChI=1/C19H14N2O4S2/c22-16(11-12-4-2-1-3-5-12)20-21-17(23)15(27-19(21)26)10-13-6-8-14(9-7-13)18(24)25/h1-10H,11H2,(H,20,22)(H,24,25)/p-1/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -6.58166  SlogP: 1.52517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610514  Sterimol/B1: 2.6924  Sterimol/B2: 3.4978  Sterimol/B3: 4.05276
  Sterimol/B4: 5.70592  Sterimol/L: 18.6211 
 
 Surface and Volume Properties
  Accessible surface: 630.61  Positive charged surface: 283.377  Negative charged surface: 347.233  Volume: 346.875
  Hydrophobic surface: 372.241  Hydrophilic surface: 258.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00690325
CHEMBRIDGE-ZINC01221249