MMsINC Database Search


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MMsINC code: MMs01031262

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NCC(Nc1ccc(cc1)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O2S/c1-17-8-12-20(13-9-17)24-22(19-6-4-3-5-7-19)16-23-27(25,26)21-14-10-18(2)11-15-21/h3-15,22-24H,16H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3524 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.5294	SlogP: 4.53064	Reactive groups: 0

Topological Properties
Globularity: 0.12101	Sterimol/B1: 2.52838	Sterimol/B2: 3.77693	Sterimol/B3: 5.59636
Sterimol/B4: 9.09094	Sterimol/L: 17.8747

Surface and Volume Properties
Accessible surface: 679.329	Positive charged surface: 369.15	Negative charged surface: 310.179	Volume: 376.125
Hydrophobic surface: 594.776	Hydrophilic surface: 84.553

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.