MMsINC Database Search


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MMsINC code: MMs01961509

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

S1\C(=C/C=C/c2ccccc2)\C(=O)N(CC(=O)NCCc2ccc(O)cc2)C1=O

InChI:

InChI=1/C22H20N2O4S/c25-18-11-9-17(10-12-18)13-14-23-20(26)15-24-21(27)19(29-22(24)28)8-4-7-16-5-2-1-3-6-16/h1-12,25H,13-15H2,(H,23,26)/b7-4+,19-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9099 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -5.44393	SlogP: 3.34357	Reactive groups: 0

Topological Properties
Globularity: 0.0396289	Sterimol/B1: 3.10507	Sterimol/B2: 3.60079	Sterimol/B3: 4.88793
Sterimol/B4: 6.15196	Sterimol/L: 23.2788

Surface and Volume Properties
Accessible surface: 720.704	Positive charged surface: 380.192	Negative charged surface: 340.512	Volume: 378.625
Hydrophobic surface: 506.868	Hydrophilic surface: 213.836

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.