MMsINC Database Search


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MMsINC code: MMs01557471

Type: Neutral
Formula: C₂₂H₁₈N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C22H18N2O4S/c25-20(15-24-22(26)18-13-7-8-14-19(18)29(24,27)28)23-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,21H,15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5479 kcal/mol

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -5.53484	SlogP: 2.8324	Reactive groups: 0

Topological Properties
Globularity: 0.0998479	Sterimol/B1: 2.53995	Sterimol/B2: 3.75434	Sterimol/B3: 4.67255
Sterimol/B4: 8.50203	Sterimol/L: 17.6331

Surface and Volume Properties
Accessible surface: 659.317	Positive charged surface: 323.386	Negative charged surface: 335.93	Volume: 364.875
Hydrophobic surface: 530.096	Hydrophilic surface: 129.221

Pharmacophoric Properties
Hydrogen bond donors: 1	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.