MMsINC Database Search


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MMsINC code: MMs02521236

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C14H15NO2S/c1-15(2)18(16,17)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8303 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.72482	SlogP: 2.6039	Reactive groups: 0

Topological Properties
Globularity: 0.0558302	Sterimol/B1: 2.35964	Sterimol/B2: 2.56361	Sterimol/B3: 4.52532
Sterimol/B4: 4.89532	Sterimol/L: 14.7725

Surface and Volume Properties
Accessible surface: 474.757	Positive charged surface: 263.912	Negative charged surface: 199.774	Volume: 249.5
Hydrophobic surface: 419.404	Hydrophilic surface: 55.353

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.