MMsINC Database Search


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MMsINC code: MMs00166150

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(cc2)CC)cc1

InChI:

InChI=1/C19H19N3O4S2/c1-2-14-3-7-16(8-4-14)26-13-18(23)21-15-5-9-17(10-6-15)28(24,25)22-19-20-11-12-27-19/h3-12H,2,13H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5834 kcal/mol

Physical Properties
Molecular Weight: 417.51 g/mol	logS: -5.55404	SlogP: 3.52377	Reactive groups: 0

Topological Properties
Globularity: 0.0220102	Sterimol/B1: 2.97471	Sterimol/B2: 4.2269	Sterimol/B3: 4.5296
Sterimol/B4: 5.63188	Sterimol/L: 21.5954

Surface and Volume Properties
Accessible surface: 676.933	Positive charged surface: 388.534	Negative charged surface: 288.399	Volume: 363
Hydrophobic surface: 484.721	Hydrophilic surface: 192.212

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.