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MMsINC code: MMs01317295

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.483 kcal/mol

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

Topological Properties
Globularity: 0.273905	Sterimol/B1: 2.38456	Sterimol/B2: 5.14882	Sterimol/B3: 6.61597
Sterimol/B4: 6.72888	Sterimol/L: 12.7284

Surface and Volume Properties
Accessible surface: 590.541	Positive charged surface: 347.933	Negative charged surface: 242.608	Volume: 347.375
Hydrophobic surface: 505.785	Hydrophilic surface: 84.756

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

MMs01317296
ENAMINE-ZINC03227832