MMsINC Database Search


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MMsINC code: MMs02686749

Type: Neutral
Formula: C₁₄H₂₃NO₂S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1ccc(cc1)CC

InChI:

InChI=1/C14H23NO2S/c1-4-11-15(12-5-2)18(16,17)14-9-7-13(6-3)8-10-14/h7-10H,4-6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4242 kcal/mol

Physical Properties
Molecular Weight: 269.409 g/mol	logS: -3.34554	SlogP: 3.05967	Reactive groups: 0

Topological Properties
Globularity: 0.0947733	Sterimol/B1: 1.969	Sterimol/B2: 2.64937	Sterimol/B3: 5.18724
Sterimol/B4: 8.33768	Sterimol/L: 15.1485

Surface and Volume Properties
Accessible surface: 519.083	Positive charged surface: 337.626	Negative charged surface: 181.457	Volume: 277
Hydrophobic surface: 399.27	Hydrophilic surface: 119.813

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.