MMsINC Database Search


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MMsINC code: MMs00208380

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)c1ccccc1CC)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O4S/c1-3-18-7-4-5-9-21(18)24(16-22(25)23-15-19-8-6-14-28-19)29(26,27)20-12-10-17(2)11-13-20/h4-14H,3,15-16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9742 kcal/mol

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -5.96395	SlogP: 3.92849	Reactive groups: 0

Topological Properties
Globularity: 0.18471	Sterimol/B1: 2.52741	Sterimol/B2: 6.33856	Sterimol/B3: 6.92488
Sterimol/B4: 7.22908	Sterimol/L: 14.9808

Surface and Volume Properties
Accessible surface: 667.951	Positive charged surface: 375.641	Negative charged surface: 292.31	Volume: 389.25
Hydrophobic surface: 557.238	Hydrophilic surface: 110.713

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.