MMsINC Database Search


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MMsINC code: MMs01289330

Type: Neutral
Formula: C₂₂H₂₅NO₄S

SMILES:

S(=O)(=O)(NCCOc1ccc(OCCCC)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H25NO4S/c1-2-3-15-26-20-9-11-21(12-10-20)27-16-14-23-28(24,25)22-13-8-18-6-4-5-7-19(18)17-22/h4-13,17,23H,2-3,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0061 kcal/mol

Physical Properties
Molecular Weight: 399.511 g/mol	logS: -6.04004	SlogP: 4.376	Reactive groups: 0

Topological Properties
Globularity: 0.0485741	Sterimol/B1: 4.04516	Sterimol/B2: 4.08044	Sterimol/B3: 4.8601
Sterimol/B4: 5.58786	Sterimol/L: 22.6211

Surface and Volume Properties
Accessible surface: 715.181	Positive charged surface: 428.019	Negative charged surface: 277.766	Volume: 383
Hydrophobic surface: 601.655	Hydrophilic surface: 113.526

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.