MMsINC Database Search


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MMsINC code: MMs00103347

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(ccc1C)C

InChI:

InChI=1/C14H16N2O2S/c1-11-5-6-12(2)14(8-11)19(17,18)16-10-13-4-3-7-15-9-13/h3-9,16H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4083 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.36701	SlogP: 2.44334	Reactive groups: 0

Topological Properties
Globularity: 0.1353	Sterimol/B1: 2.44474	Sterimol/B2: 2.63442	Sterimol/B3: 5.72349
Sterimol/B4: 6.64122	Sterimol/L: 14.9442

Surface and Volume Properties
Accessible surface: 493.223	Positive charged surface: 295.682	Negative charged surface: 197.542	Volume: 259.25
Hydrophobic surface: 402.345	Hydrophilic surface: 90.878

Pharmacophoric Properties
Hydrogen bond donors: 1	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.