MMsINC Database Search


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MMsINC code: MMs01507208

Type: Neutral
Formula: C₂₄H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1c2c(ccc1)cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C24H26N2O4S/c1-18-10-11-21(16-19(18)2)31(28,29)26-14-12-25(13-15-26)24(27)17-30-23-9-5-7-20-6-3-4-8-22(20)23/h3-11,16H,12-15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.08 kcal/mol

Physical Properties
Molecular Weight: 438.548 g/mol	logS: -6.1843	SlogP: 3.36854	Reactive groups: 0

Topological Properties
Globularity: 0.0796693	Sterimol/B1: 2.46384	Sterimol/B2: 2.73461	Sterimol/B3: 6.74881
Sterimol/B4: 6.7723	Sterimol/L: 20.7872

Surface and Volume Properties
Accessible surface: 724.523	Positive charged surface: 424.724	Negative charged surface: 288.316	Volume: 410.75
Hydrophobic surface: 634.836	Hydrophilic surface: 89.687

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.