MMsINC Database Search


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MMsINC code: MMs00175462

Type: Neutral
Formula: C₁₇H₁₇N₃O₄S₂

SMILES:

s1c2cc(OCC)ccc2nc1NS(=O)(=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H17N3O4S2/c1-3-24-13-6-9-15-16(10-13)25-17(19-15)20-26(22,23)14-7-4-12(5-8-14)18-11(2)21/h4-10H,3H2,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5566 kcal/mol

Physical Properties
Molecular Weight: 391.472 g/mol	logS: -4.92061	SlogP: 3.4542	Reactive groups: 0

Topological Properties
Globularity: 0.0475046	Sterimol/B1: 3.53172	Sterimol/B2: 3.60823	Sterimol/B3: 4.09096
Sterimol/B4: 8.29307	Sterimol/L: 18.0442

Surface and Volume Properties
Accessible surface: 626.616	Positive charged surface: 341.931	Negative charged surface: 284.685	Volume: 335.625
Hydrophobic surface: 441.042	Hydrophilic surface: 185.574

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.