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MMsINC code: MMs01317297

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S(=O)(=O)(NCC(N1CCCCC1)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H26N2O2S/c1-20(18-11-5-2-6-12-18,22-15-9-4-10-16-22)17-21-25(23,24)19-13-7-3-8-14-19/h2-3,5-8,11-14,21H,4,9-10,15-17H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.919 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -3.97001	SlogP: 3.6777	Reactive groups: 0

Topological Properties
Globularity: 0.143639	Sterimol/B1: 2.01576	Sterimol/B2: 5.28333	Sterimol/B3: 6.17323
Sterimol/B4: 6.1816	Sterimol/L: 14.5665

Surface and Volume Properties
Accessible surface: 597.359	Positive charged surface: 353.233	Negative charged surface: 244.126	Volume: 348.125
Hydrophobic surface: 516.843	Hydrophilic surface: 80.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01317298
ENAMINE-ZINC03227833