MMsINC Database Search


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MMsINC code: MMs01610851

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S₂

SMILES:

s1cccc1CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H18N2O3S2/c1-14-4-8-16(9-5-14)21-26(23,24)18-10-6-15(7-11-18)19(22)20-13-17-3-2-12-25-17/h2-12,21H,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5825 kcal/mol

Physical Properties
Molecular Weight: 386.496 g/mol	logS: -5.24134	SlogP: 4.05372	Reactive groups: 0

Topological Properties
Globularity: 0.0971006	Sterimol/B1: 2.25668	Sterimol/B2: 4.19336	Sterimol/B3: 4.2822
Sterimol/B4: 8.95932	Sterimol/L: 18.0178

Surface and Volume Properties
Accessible surface: 642.883	Positive charged surface: 323.616	Negative charged surface: 319.267	Volume: 347.375
Hydrophobic surface: 514.655	Hydrophilic surface: 128.228

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.