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PUBCHEM-ZINC02885325

 MMsINC code: MMs02953940
Type: Neutral
Formula: C22H19N3O4S
SMILES:   S(=O)(=O)(N)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,(H,26,27)(H2,24,28,29)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.477 g/mol  logS: -5.003  SlogP: 3.50392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437961  Sterimol/B1: 2.16746  Sterimol/B2: 2.67185  Sterimol/B3: 4.46774
  Sterimol/B4: 7.25953  Sterimol/L: 20.9318 
 
 Surface and Volume Properties
  Accessible surface: 692.076  Positive charged surface: 357.563  Negative charged surface: 334.513  Volume: 381.375
  Hydrophobic surface: 399.737  Hydrophilic surface: 292.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02953941
PUBCHEM-ZINC02885325