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PUBCHEM-ZINC02885325

 MMsINC code: MMs02953941
Type: Ionized
Formula: C22H17N3O4S-2
SMILES:   S(=O)([O-])(=[NH])c1ccc(-n2c(C)c(cc2C)\C=C(/C#N)\c2ccc(cc2)C
(=O)[O-])cc1
InChI:   InChI=1/C22H19N3O4S/c1-14-11-18(12-19(13-23)16-3-5-17(6-4-16)22(26)27)15(2)25(14)20-7-9-21(10-8-20)30(24,28)29/h3-12H,1-2H3,(H3,24,26,27,28,29)/p-2/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.461 g/mol  logS: -5.28784  SlogP: 2.49342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465118  Sterimol/B1: 2.31849  Sterimol/B2: 3.06793  Sterimol/B3: 4.36242
  Sterimol/B4: 7.63114  Sterimol/L: 20.3966 
 
 Surface and Volume Properties
  Accessible surface: 673.043  Positive charged surface: 289.795  Negative charged surface: 383.248  Volume: 380.375
  Hydrophobic surface: 408.583  Hydrophilic surface: 264.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 5  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:


MMs02953940
PUBCHEM-ZINC02885325