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CHEMBRIDGE-ZINC04755794

 MMsINC code: MMs00785249
Type: Ionized
Formula: C20H18N3O4S-
SMILES:   S1\C(\NC(=O)C1CC(=O)[O-])=N\N=C\c1ccc(OCc2ccc(cc2)C)cc1
InChI:   InChI=1/C20H19N3O4S/c1-13-2-4-15(5-3-13)12-27-16-8-6-14(7-9-16)11-21-23-20-22-19(26)17(28-20)10-18(24)25/h2-9,11,17H,10,12H2,1H3,(H,24,25)(H,22,23,26)/p-1/b21-11+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -5.87942  SlogP: 1.90192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022912  Sterimol/B1: 3.54057  Sterimol/B2: 3.868  Sterimol/B3: 3.90866
  Sterimol/B4: 5.44246  Sterimol/L: 23.6909 
 
 Surface and Volume Properties
  Accessible surface: 696.859  Positive charged surface: 369.605  Negative charged surface: 327.254  Volume: 362.375
  Hydrophobic surface: 445.662  Hydrophilic surface: 251.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00785248
CHEMBRIDGE-ZINC04755794