MMsINC Database Search


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MMsINC code: MMs01357786

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(OCC=C)cc2)cc1

InChI:

InChI=1/C19H17N3O4S2/c1-2-12-26-16-7-3-14(4-8-16)18(23)21-15-5-9-17(10-6-15)28(24,25)22-19-20-11-13-27-19/h2-11,13H,1,12H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0626 kcal/mol

Physical Properties
Molecular Weight: 415.494 g/mol	logS: -5.03469	SlogP: 3.761	Reactive groups: 0

Topological Properties
Globularity: 0.0225871	Sterimol/B1: 3.35558	Sterimol/B2: 3.84073	Sterimol/B3: 3.91969
Sterimol/B4: 6.50111	Sterimol/L: 20.634

Surface and Volume Properties
Accessible surface: 669.728	Positive charged surface: 354.63	Negative charged surface: 315.099	Volume: 360.125
Hydrophobic surface: 448.824	Hydrophilic surface: 220.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.