MMsINC Database Search


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MMsINC code: MMs01759787

Type: Neutral
Formula: C₁₉H₁₇N₃O₅S₂

SMILES:

S(=O)(=O)(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccc2)cc1)c1ccccc1

InChI:

InChI=1/C19H17N3O5S2/c23-19(14-28(24,25)16-6-2-1-3-7-16)21-15-9-11-17(12-10-15)29(26,27)22-18-8-4-5-13-20-18/h1-13H,14H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1656 kcal/mol

Physical Properties
Molecular Weight: 431.493 g/mol	logS: -4.23696	SlogP: 2.2948	Reactive groups: 0

Topological Properties
Globularity: 0.0480694	Sterimol/B1: 3.62479	Sterimol/B2: 3.9074	Sterimol/B3: 4.01345
Sterimol/B4: 6.41037	Sterimol/L: 19.9435

Surface and Volume Properties
Accessible surface: 659.569	Positive charged surface: 343.189	Negative charged surface: 316.38	Volume: 363.75
Hydrophobic surface: 470.492	Hydrophilic surface: 189.077

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.