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PUBCHEM-ZINC06295168

 MMsINC code: MMs03663902
Type: Tautomer
Formula: C20H17N3O4S
SMILES:   s1c(/C(/O)=C\2/C(N(Cc3cccnc3)C(=O)C/2=O)c2occc2)c(nc1C)C
InChI:   InChI=1/C20H17N3O4S/c1-11-19(28-12(2)22-11)17(24)15-16(14-6-4-8-27-14)23(20(26)18(15)25)10-13-5-3-7-21-9-13/h3-9,16,24H,10H2,1-2H3/b17-15-/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.439 g/mol  logS: -3.45216  SlogP: 3.73174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16097  Sterimol/B1: 2.92374  Sterimol/B2: 4.56086  Sterimol/B3: 5.36407
  Sterimol/B4: 6.36477  Sterimol/L: 13.9498 
 
 Surface and Volume Properties
  Accessible surface: 569.466  Positive charged surface: 362.235  Negative charged surface: 207.232  Volume: 346.75
  Hydrophobic surface: 431.831  Hydrophilic surface: 137.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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:


MMs03663899
PUBCHEM-ZINC06295168