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PUBCHEM-ZINC02362384

 MMsINC code: MMs02885667
Type: Ionized
Formula: C21H17N6O3S2-
SMILES:   S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1nnc(n1-c1ccccc1)-c1ncc
cc1
InChI:   InChI=1/C21H18N6O3S2/c22-32(29,30)17-11-9-15(10-12-17)24-19(28)14-31-21-26-25-20(18-8-4-5-13-23-18)27(21)16-6-2-1-3-7-16/h1-13H,14H2,(H3,22,24,28,29,30)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.538 g/mol  logS: -6.96814  SlogP: 3.0317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538562  Sterimol/B1: 2.55462  Sterimol/B2: 3.9323  Sterimol/B3: 4.33859
  Sterimol/B4: 8.29512  Sterimol/L: 21.9994 
 
 Surface and Volume Properties
  Accessible surface: 726.184  Positive charged surface: 356.93  Negative charged surface: 369.254  Volume: 405.5
  Hydrophobic surface: 503.58  Hydrophilic surface: 222.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  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: 0
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Parent related molecule:


MMs02885666
PUBCHEM-ZINC02362384