MMsINC Database Search


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MMsINC code: MMs02946727

Type: Neutral
Formula: C₂₁H₂₅NO₂S

SMILES:

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

InChI:

InChI=1/C21H25NO2S/c1-4-15-21(16-5-2,19-9-7-6-8-10-19)17-22-25(23,24)20-13-11-18(3)12-14-20/h4-14,22H,1-2,15-17H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6847 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -5.28537	SlogP: 4.36352	Reactive groups: 0

Topological Properties
Globularity: 0.218971	Sterimol/B1: 3.09026	Sterimol/B2: 3.86693	Sterimol/B3: 5.24195
Sterimol/B4: 7.30594	Sterimol/L: 15.2113

Surface and Volume Properties
Accessible surface: 610.92	Positive charged surface: 334.341	Negative charged surface: 276.579	Volume: 359.625
Hydrophobic surface: 479.764	Hydrophilic surface: 131.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.