MMsINC Database Search


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MMsINC code: MMs00846132

Type: Neutral
Formula: C₁₄H₂₃NO₂S

SMILES:

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

InChI:

InChI=1/C14H23NO2S/c1-11(2)9-13-5-7-14(8-6-13)18(16,17)15-10-12(3)4/h5-8,11-12,15H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9664 kcal/mol

Physical Properties
Molecular Weight: 269.409 g/mol	logS: -3.97319	SlogP: 2.81937	Reactive groups: 0

Topological Properties
Globularity: 0.078147	Sterimol/B1: 2.67024	Sterimol/B2: 3.46725	Sterimol/B3: 4.45423
Sterimol/B4: 6.36634	Sterimol/L: 15.7585

Surface and Volume Properties
Accessible surface: 520.559	Positive charged surface: 327.345	Negative charged surface: 193.214	Volume: 273.625
Hydrophobic surface: 365.346	Hydrophilic surface: 155.213

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.