MMsINC Database Search


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MMsINC code: MMs03611257

Type: Neutral
Formula: C₁₆H₂₁NO₂S₂

SMILES:

s1cccc1CN(S(=O)(=O)Cc1ccccc1)CCCC

InChI:

InChI=1/C16H21NO2S2/c1-2-3-11-17(13-16-10-7-12-20-16)21(18,19)14-15-8-5-4-6-9-15/h4-10,12H,2-3,11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4152 kcal/mol

Physical Properties
Molecular Weight: 323.481 g/mol	logS: -3.86125	SlogP: 4.413	Reactive groups: 0

Topological Properties
Globularity: 0.0912591	Sterimol/B1: 2.33314	Sterimol/B2: 2.7476	Sterimol/B3: 4.04804
Sterimol/B4: 11.1927	Sterimol/L: 14.9003

Surface and Volume Properties
Accessible surface: 573.722	Positive charged surface: 321.415	Negative charged surface: 252.307	Volume: 310.75
Hydrophobic surface: 506.334	Hydrophilic surface: 67.388

Pharmacophoric Properties
Hydrogen bond donors: 0	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.