MMsINC Database Search


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MMsINC code: MMs01378880

Type: Neutral
Formula: C₂₃H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CCc1c2c([nH]c1)cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C23H27N3O4S/c1-2-30-19-8-10-20(11-9-19)31(28,29)26-15-13-25(14-16-26)23(27)12-7-18-17-24-22-6-4-3-5-21(18)22/h3-6,8-11,17,24H,2,7,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1874 kcal/mol

Physical Properties
Molecular Weight: 441.552 g/mol	logS: -3.89264	SlogP: 3.03227	Reactive groups: 0

Topological Properties
Globularity: 0.0564399	Sterimol/B1: 3.10512	Sterimol/B2: 3.37562	Sterimol/B3: 5.2521
Sterimol/B4: 8.6263	Sterimol/L: 20.1587

Surface and Volume Properties
Accessible surface: 734.946	Positive charged surface: 471.935	Negative charged surface: 258.656	Volume: 416
Hydrophobic surface: 575.648	Hydrophilic surface: 159.298

Pharmacophoric Properties
Hydrogen bond donors: 1	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.