MMsINC Database Search


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MMsINC code: MMs00207696

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)Nc1cc(OC)ccc1)c1ccccc1

InChI:

InChI=1/C22H22N2O4S/c1-28-20-12-8-11-19(15-20)23-22(25)17-24(16-18-9-4-2-5-10-18)29(26,27)21-13-6-3-7-14-21/h2-15H,16-17H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6051 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.11315	SlogP: 3.7912	Reactive groups: 0

Topological Properties
Globularity: 0.0747747	Sterimol/B1: 4.03485	Sterimol/B2: 4.16487	Sterimol/B3: 4.64435
Sterimol/B4: 8.10152	Sterimol/L: 18.3218

Surface and Volume Properties
Accessible surface: 665.3	Positive charged surface: 401.875	Negative charged surface: 263.425	Volume: 385.375
Hydrophobic surface: 574.125	Hydrophilic surface: 91.175

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.