MMsINC Database Search


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MMsINC code: MMs01986434

Type: Neutral
Formula: C₁₆H₂₁NO₂S

SMILES:

S(=O)(=O)(NCCCCCC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H21NO2S/c1-2-3-4-7-12-17-20(18,19)16-11-10-14-8-5-6-9-15(14)13-16/h5-6,8-11,13,17H,2-4,7,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8334 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -5.17538	SlogP: 3.6984	Reactive groups: 0

Topological Properties
Globularity: 0.0671344	Sterimol/B1: 3.0937	Sterimol/B2: 3.76272	Sterimol/B3: 4.67937
Sterimol/B4: 7.12369	Sterimol/L: 16.2634

Surface and Volume Properties
Accessible surface: 559.92	Positive charged surface: 342.842	Negative charged surface: 206.59	Volume: 288.375
Hydrophobic surface: 453.201	Hydrophilic surface: 106.719

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.