MMsINC Database Search


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MMsINC code: MMs01593271

Type: Neutral
Formula: C₁₇H₂₈N₂O₂S

SMILES:

S(=O)(=O)(NCCCN(C)C)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C17H28N2O2S/c1-19(2)14-6-13-18-22(20,21)17-11-9-16(10-12-17)15-7-4-3-5-8-15/h9-12,15,18H,3-8,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.612 kcal/mol

Physical Properties
Molecular Weight: 324.489 g/mol	logS: -4.2705	SlogP: 2.9643	Reactive groups: 0

Topological Properties
Globularity: 0.0469032	Sterimol/B1: 2.09472	Sterimol/B2: 3.32295	Sterimol/B3: 3.82689
Sterimol/B4: 8.88155	Sterimol/L: 17.6408

Surface and Volume Properties
Accessible surface: 604.279	Positive charged surface: 457.904	Negative charged surface: 146.375	Volume: 329
Hydrophobic surface: 519.103	Hydrophilic surface: 85.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01593272
ENAMINE-ZINC05156570