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MMsINC code: MMs00279009

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)CCCOc1cc(OC)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O4S/c1-18-7-9-21(10-8-18)28(24,25)23-14-12-22(13-15-23)11-4-16-27-20-6-3-5-19(17-20)26-2/h3,5-10,17H,4,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7003 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -3.91596	SlogP: 2.77902	Reactive groups: 0

Topological Properties
Globularity: 0.0583573	Sterimol/B1: 2.04683	Sterimol/B2: 3.97791	Sterimol/B3: 3.98108
Sterimol/B4: 9.01513	Sterimol/L: 20.4995

Surface and Volume Properties
Accessible surface: 701.886	Positive charged surface: 484.61	Negative charged surface: 217.277	Volume: 389.875
Hydrophobic surface: 626.89	Hydrophilic surface: 74.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00279010
ASINEX-ZINC02838604