MMsINC Database Search


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MMsINC code: MMs01616737

Type: Neutral
Formula: C₂₄H₂₀N₂O₂S

SMILES:

s1c2c(nc1-c1ccc(OCC(=O)N3CCc4c(C3)cccc4)cc1)cccc2

InChI:

InChI=1/C24H20N2O2S/c27-23(26-14-13-17-5-1-2-6-19(17)15-26)16-28-20-11-9-18(10-12-20)24-25-21-7-3-4-8-22(21)29-24/h1-12H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.899 kcal/mol

Physical Properties
Molecular Weight: 400.502 g/mol	logS: -6.82438	SlogP: 5.19337	Reactive groups: 0

Topological Properties
Globularity: 0.0164354	Sterimol/B1: 2.1208	Sterimol/B2: 3.16375	Sterimol/B3: 4.51442
Sterimol/B4: 7.86148	Sterimol/L: 21.1219

Surface and Volume Properties
Accessible surface: 684.683	Positive charged surface: 387.384	Negative charged surface: 297.299	Volume: 380.625
Hydrophobic surface: 616.153	Hydrophilic surface: 68.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.