MMsINC Database Search


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MMsINC code: MMs03810952

Type: Neutral
Formula: C₁₆H₂₇NO₂S

SMILES:

S(=O)(=O)(NCCCCC)c1ccc(cc1)C(CC)(C)C

InChI:

InChI=1/C16H27NO2S/c1-5-7-8-13-17-20(18,19)15-11-9-14(10-12-15)16(3,4)6-2/h9-12,17H,5-8,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.157 kcal/mol

Physical Properties
Molecular Weight: 297.463 g/mol	logS: -5.31708	SlogP: 3.8427	Reactive groups: 0

Topological Properties
Globularity: 0.067869	Sterimol/B1: 2.23046	Sterimol/B2: 3.75945	Sterimol/B3: 4.06053
Sterimol/B4: 8.46331	Sterimol/L: 16.5209

Surface and Volume Properties
Accessible surface: 577.215	Positive charged surface: 378.573	Negative charged surface: 198.642	Volume: 306.375
Hydrophobic surface: 417.487	Hydrophilic surface: 159.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.