MMsINC Database Search


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MMsINC code: MMs00141744

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

S(=O)(=O)(CCc1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C14H15NO2S/c1-12-5-7-14(8-6-12)18(16,17)11-9-13-4-2-3-10-15-13/h2-8,10H,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2326 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.72364	SlogP: 2.40639	Reactive groups: 0

Topological Properties
Globularity: 0.0859012	Sterimol/B1: 3.10254	Sterimol/B2: 3.15154	Sterimol/B3: 4.53883
Sterimol/B4: 5.83871	Sterimol/L: 15.4953

Surface and Volume Properties
Accessible surface: 497.326	Positive charged surface: 283.304	Negative charged surface: 214.022	Volume: 249.125
Hydrophobic surface: 434.116	Hydrophilic surface: 63.21

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.