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MMsINC code: MMs00917260

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1CNC1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O2S/c1-16-11-13-19(14-12-16)25(23,24)22-20-10-6-5-7-17(20)15-21-18-8-3-2-4-9-18/h5-7,10-14,18,21-22H,2-4,8-9,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.159 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -4.73228	SlogP: 4.48452	Reactive groups: 0

Topological Properties
Globularity: 0.234034	Sterimol/B1: 2.29474	Sterimol/B2: 2.86759	Sterimol/B3: 6.65971
Sterimol/B4: 9.5887	Sterimol/L: 13.4195

Surface and Volume Properties
Accessible surface: 593.632	Positive charged surface: 373.459	Negative charged surface: 220.174	Volume: 351.25
Hydrophobic surface: 514.799	Hydrophilic surface: 78.833

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00917261
CHEMDIV-ZINC03893929