MMsINC Database Search


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MMsINC code: MMs00186430

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1ccccc1OC)c1ccccc1)C

InChI:

InChI=1/C22H22N2O4S/c1-28-21-11-7-6-10-20(21)23-22(25)18-14-12-17(13-15-18)16-24(29(2,26)27)19-8-4-3-5-9-19/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)=114.947 kcal/mol

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

Topological Properties
Globularity: 0.068232	Sterimol/B1: 2.86914	Sterimol/B2: 3.97611	Sterimol/B3: 4.11161
Sterimol/B4: 8.01234	Sterimol/L: 17.4256

Surface and Volume Properties
Accessible surface: 660.157	Positive charged surface: 385.237	Negative charged surface: 274.919	Volume: 383.125
Hydrophobic surface: 551.916	Hydrophilic surface: 108.241

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.