MMsINC Database Search


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MMsINC code: MMs00194403

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1OC)C

InChI:

InChI=1/C22H22N2O4S/c1-28-21-15-9-7-13-19(21)23-22(25)18-12-6-8-14-20(18)24(29(2,26)27)16-17-10-4-3-5-11-17/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)=134.675 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.08671	SlogP: 4.1801	Reactive groups: 0

Topological Properties
Globularity: 0.190477	Sterimol/B1: 4.12164	Sterimol/B2: 4.25511	Sterimol/B3: 4.60167
Sterimol/B4: 7.58199	Sterimol/L: 13.947

Surface and Volume Properties
Accessible surface: 600.432	Positive charged surface: 381.718	Negative charged surface: 218.714	Volume: 378.75
Hydrophobic surface: 537.896	Hydrophilic surface: 62.536

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.