MMsINC Database Search


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MMsINC code: MMs01648265

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1

InChI:

InChI=1/C22H22N2O4S/c1-24(2)29(26,27)21-10-6-9-19(15-21)23-22(25)18-11-13-20(14-12-18)28-16-17-7-4-3-5-8-17/h3-15H,16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.453 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.08671	SlogP: 4.0346	Reactive groups: 0

Topological Properties
Globularity: 0.0269989	Sterimol/B1: 2.25694	Sterimol/B2: 3.5862	Sterimol/B3: 4.16852
Sterimol/B4: 7.97851	Sterimol/L: 22.3488

Surface and Volume Properties
Accessible surface: 701.944	Positive charged surface: 415.23	Negative charged surface: 286.714	Volume: 385.75
Hydrophobic surface: 598.462	Hydrophilic surface: 103.482

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.