MMsINC Database Search


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MMsINC code: MMs00147523

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C19H20N2O5S/c22-18(16-6-2-3-7-17(16)19(23)24)20-14-8-10-15(11-9-14)27(25,26)21-12-4-1-5-13-21/h2-3,6-11H,1,4-5,12-13H2,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8088 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -3.99198	SlogP: 2.8117	Reactive groups: 0

Topological Properties
Globularity: 0.0552341	Sterimol/B1: 2.54107	Sterimol/B2: 3.68415	Sterimol/B3: 4.20088
Sterimol/B4: 7.30408	Sterimol/L: 19.035

Surface and Volume Properties
Accessible surface: 625.398	Positive charged surface: 381.126	Negative charged surface: 244.273	Volume: 343.375
Hydrophobic surface: 458.722	Hydrophilic surface: 166.676

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00147524
ASINEX-ZINC00670691