MMsINC Database Search


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MMsINC code: MMs01616189

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22N2O3S/c1-24(2)28(26,27)20-15-13-19(14-16-20)22(25)23-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1364 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -4.98037	SlogP: 3.5518	Reactive groups: 0

Topological Properties
Globularity: 0.110841	Sterimol/B1: 2.44991	Sterimol/B2: 4.96346	Sterimol/B3: 6.19655
Sterimol/B4: 6.46248	Sterimol/L: 17.0965

Surface and Volume Properties
Accessible surface: 662.722	Positive charged surface: 380.619	Negative charged surface: 282.103	Volume: 377.5
Hydrophobic surface: 577.526	Hydrophilic surface: 85.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.