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MMsINC code: MMs02129297

Type: Neutral
Formula: C₁₅H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N(C)C1CC2N(CC1)CCc1c2cccc1)C

InChI:

InChI=1/C15H22N2O2S/c1-16(20(2,18)19)13-8-10-17-9-7-12-5-3-4-6-14(12)15(17)11-13/h3-6,13,15H,7-11H2,1-2H3/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0094 kcal/mol

Physical Properties
Molecular Weight: 294.419 g/mol	logS: -1.87662	SlogP: 1.73507	Reactive groups: 0

Topological Properties
Globularity: 0.182023	Sterimol/B1: 2.6737	Sterimol/B2: 4.34323	Sterimol/B3: 4.6556
Sterimol/B4: 5.49845	Sterimol/L: 12.4248

Surface and Volume Properties
Accessible surface: 471.64	Positive charged surface: 310.427	Negative charged surface: 161.213	Volume: 276.375
Hydrophobic surface: 405.895	Hydrophilic surface: 65.745

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02129298
MAYBRIDGE-ZINC00083646