MMsINC Database Search


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MMsINC code: MMs02021806

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S₂

SMILES:

s1cccc1C(N1CCOCC1)C(NS(=O)(=O)c1ccccc1)C

InChI:

InChI=1/C17H22N2O3S2/c1-14(18-24(20,21)15-6-3-2-4-7-15)17(16-8-5-13-23-16)19-9-11-22-12-10-19/h2-8,13-14,17-18H,9-12H2,1H3/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7751 kcal/mol

Physical Properties
Molecular Weight: 366.506 g/mol	logS: -3.31401	SlogP: 2.5839	Reactive groups: 0

Topological Properties
Globularity: 0.150452	Sterimol/B1: 2.52825	Sterimol/B2: 5.41757	Sterimol/B3: 5.95766
Sterimol/B4: 6.50052	Sterimol/L: 14.9854

Surface and Volume Properties
Accessible surface: 560.012	Positive charged surface: 333.842	Negative charged surface: 226.17	Volume: 334
Hydrophobic surface: 477.025	Hydrophilic surface: 82.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02021807
IFLAB-ZINC04139518