MMsINC Database Search


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MMsINC code: MMs02709898

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1cc(ccc1C)C(=O)N

InChI:

InChI=1/C15H16N2O3S/c1-10-3-7-13(8-4-10)17-21(19,20)14-9-12(15(16)18)6-5-11(14)2/h3-9,17H,1-2H3,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4831 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -3.93323	SlogP: 2.20314	Reactive groups: 0

Topological Properties
Globularity: 0.139132	Sterimol/B1: 2.96199	Sterimol/B2: 3.00292	Sterimol/B3: 5.1331
Sterimol/B4: 7.38822	Sterimol/L: 12.6178

Surface and Volume Properties
Accessible surface: 504.665	Positive charged surface: 268.493	Negative charged surface: 236.172	Volume: 271.75
Hydrophobic surface: 328.113	Hydrophilic surface: 176.552

Pharmacophoric Properties
Hydrogen bond donors: 2	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.