MMsINC Database Search


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MMsINC code: MMs01820730

Type: Neutral
Formula: C₂₄H₂₅N₃O₂S

SMILES:

s1c2c(ncnc2OCCCC)c2c3CC(OCc3c(nc12)-c1ccccc1)(C)C

InChI:

InChI=1/C24H25N3O2S/c1-4-5-11-28-22-21-20(25-14-26-22)18-16-12-24(2,3)29-13-17(16)19(27-23(18)30-21)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.795 kcal/mol

Physical Properties
Molecular Weight: 419.549 g/mol	logS: -7.86552	SlogP: 6.20307	Reactive groups: 0

Topological Properties
Globularity: 0.0264465	Sterimol/B1: 3.09115	Sterimol/B2: 3.44103	Sterimol/B3: 5.13604
Sterimol/B4: 7.80963	Sterimol/L: 20.0879

Surface and Volume Properties
Accessible surface: 704.066	Positive charged surface: 468.662	Negative charged surface: 227.389	Volume: 401.25
Hydrophobic surface: 543.762	Hydrophilic surface: 160.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.