MMsINC Database Search


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MMsINC code: MMs02668539

Type: Neutral
Formula: C₁₄H₂₁NO₂S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1ccccc1C

InChI:

InChI=1/C14H21NO2S/c1-12-8-6-7-11-14(12)18(16,17)15-13-9-4-2-3-5-10-13/h6-8,11,13,15H,2-5,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4329 kcal/mol

Physical Properties
Molecular Weight: 267.393 g/mol	logS: -3.36969	SlogP: 2.99612	Reactive groups: 0

Topological Properties
Globularity: 0.269244	Sterimol/B1: 1.969	Sterimol/B2: 3.89812	Sterimol/B3: 4.98535
Sterimol/B4: 6.79126	Sterimol/L: 11.3045

Surface and Volume Properties
Accessible surface: 465.569	Positive charged surface: 289.569	Negative charged surface: 176.001	Volume: 258.875
Hydrophobic surface: 398.925	Hydrophilic surface: 66.644

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.