MMsINC Database Search


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MMsINC code: MMs01060397

Type: Neutral
Formula: C₂₀H₂₃N₃O₅S

SMILES:

S1(=O)(=O)NC(=Nc2c1cccc2)CCC(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H23N3O5S/c1-27-16-8-7-14(13-17(16)28-2)11-12-21-20(24)10-9-19-22-15-5-3-4-6-18(15)29(25,26)23-19/h3-8,13H,9-12H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1425 kcal/mol

Physical Properties
Molecular Weight: 417.486 g/mol	logS: -3.94973	SlogP: 2.16477	Reactive groups: 0

Topological Properties
Globularity: 0.0588632	Sterimol/B1: 2.62387	Sterimol/B2: 3.48706	Sterimol/B3: 5.6272
Sterimol/B4: 6.77778	Sterimol/L: 22.1473

Surface and Volume Properties
Accessible surface: 718.048	Positive charged surface: 480.675	Negative charged surface: 237.373	Volume: 374.875
Hydrophobic surface: 544.074	Hydrophilic surface: 173.974

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.