MMsINC Database Search


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MMsINC code: MMs01031256

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NCC(Nc1cc(ccc1C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H24N2O2S/c1-17-13-14-18(2)21(15-17)24-22(19-9-5-3-6-10-19)16-23-27(25,26)20-11-7-4-8-12-20/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)=78.4566 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.21595	SlogP: 4.53064	Reactive groups: 0

Topological Properties
Globularity: 0.173524	Sterimol/B1: 3.41259	Sterimol/B2: 4.65494	Sterimol/B3: 6.19637
Sterimol/B4: 7.00481	Sterimol/L: 15.9162

Surface and Volume Properties
Accessible surface: 664.569	Positive charged surface: 357.57	Negative charged surface: 306.999	Volume: 374.625
Hydrophobic surface: 588.006	Hydrophilic surface: 76.563

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.