MMsINC Database Search


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MMsINC code: MMs00243004

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(S(=O)(=O)Nc2c3ncccc3ccc2)cc1

InChI:

InChI=1/C19H19N3O4S2/c23-27(24,21-18-7-3-5-15-6-4-12-20-19(15)18)16-8-10-17(11-9-16)28(25,26)22-13-1-2-14-22/h3-12,21H,1-2,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9251 kcal/mol

Physical Properties
Molecular Weight: 417.51 g/mol	logS: -4.1012	SlogP: 2.8201	Reactive groups: 0

Topological Properties
Globularity: 0.137444	Sterimol/B1: 2.54616	Sterimol/B2: 4.45937	Sterimol/B3: 5.63084
Sterimol/B4: 7.18774	Sterimol/L: 16.2988

Surface and Volume Properties
Accessible surface: 629.121	Positive charged surface: 365.477	Negative charged surface: 258.491	Volume: 355
Hydrophobic surface: 479.79	Hydrophilic surface: 149.331

Pharmacophoric Properties
Hydrogen bond donors: 1	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.