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CHEMBRIDGE-ZINC01178972

 MMsINC code: MMs00681404
Type: Tautomer
Formula: C21H16N2O4S
SMILES:   s1ccnc1N1C(C(C(=O)c2ccccc2)C(=O)C1=O)c1ccc(OC)cc1
InChI:   InChI=1/C21H16N2O4S/c1-27-15-9-7-13(8-10-15)17-16(18(24)14-5-3-2-4-6-14)19(25)20(26)23(17)21-22-11-12-28-21/h2-12,16-17H,1H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.435 g/mol  logS: -5.10655  SlogP: 3.4033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202966  Sterimol/B1: 2.48336  Sterimol/B2: 3.62709  Sterimol/B3: 4.61712
  Sterimol/B4: 9.97806  Sterimol/L: 15.1879 
 
 Surface and Volume Properties
  Accessible surface: 577.912  Positive charged surface: 348.081  Negative charged surface: 229.831  Volume: 349
  Hydrophobic surface: 452.429  Hydrophilic surface: 125.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00681403
CHEMBRIDGE-ZINC01178972