MMsINC Database Search


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MMsINC code: MMs00488848

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

S(=O)(=O)(CCc1ccncc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4225 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.57072	SlogP: 2.40639	Reactive groups: 0

Topological Properties
Globularity: 0.110214	Sterimol/B1: 2.31298	Sterimol/B2: 3.61253	Sterimol/B3: 3.63288
Sterimol/B4: 5.63554	Sterimol/L: 15.0597

Surface and Volume Properties
Accessible surface: 494.819	Positive charged surface: 294.071	Negative charged surface: 200.748	Volume: 248.75
Hydrophobic surface: 421.967	Hydrophilic surface: 72.852

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.