MMsINC Database Search


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MMsINC code: MMs00171084

Type: Neutral
Formula: C₂₀H₁₉N₃O₅S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H19N3O5S/c24-18(13-23-20(26)15-8-2-4-10-17(15)29(23,27)28)21-16-9-3-1-7-14(16)19(25)22-11-5-6-12-22/h1-4,7-10H,5-6,11-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9113 kcal/mol

Physical Properties
Molecular Weight: 413.454 g/mol	logS: -4.41542	SlogP: 1.7058	Reactive groups: 0

Topological Properties
Globularity: 0.0519116	Sterimol/B1: 2.71114	Sterimol/B2: 3.97008	Sterimol/B3: 5.82138
Sterimol/B4: 6.16196	Sterimol/L: 19.3494

Surface and Volume Properties
Accessible surface: 646.774	Positive charged surface: 376.422	Negative charged surface: 270.352	Volume: 356.75
Hydrophobic surface: 488.172	Hydrophilic surface: 158.602

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.