MMsINC Database Search


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MMsINC code: MMs03351124

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S1(=O)(=O)N=C(Nc2c1cccc2)C=1C(=O)c2c(N(CCCCC)C=1O)cccc2

InChI:

InChI=1/C21H21N3O4S/c1-2-3-8-13-24-16-11-6-4-9-14(16)19(25)18(21(24)26)20-22-15-10-5-7-12-17(15)29(27,28)23-20/h4-7,9-12,26H,2-3,8,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.626 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -6.06356	SlogP: 3.862	Reactive groups: 1

Topological Properties
Globularity: 0.0452423	Sterimol/B1: 2.6274	Sterimol/B2: 3.36061	Sterimol/B3: 4.23951
Sterimol/B4: 9.77326	Sterimol/L: 18.4436

Surface and Volume Properties
Accessible surface: 646.958	Positive charged surface: 370.013	Negative charged surface: 276.945	Volume: 368.375
Hydrophobic surface: 467.861	Hydrophilic surface: 179.097

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: no related molecules available.