MMsINC Database Search


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MMsINC code: MMs00543437

Type: Neutral
Formula: C₂₂H₃₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OCC)c1ccc(OCCCC)cc1

InChI:

InChI=1/C22H30N2O4S/c1-3-5-18-28-19-10-12-20(13-11-19)29(25,26)24-16-14-23(15-17-24)21-8-6-7-9-22(21)27-4-2/h6-13H,3-5,14-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.971 kcal/mol

Physical Properties
Molecular Weight: 418.558 g/mol	logS: -4.6412	SlogP: 3.7751	Reactive groups: 0

Topological Properties
Globularity: 0.0459671	Sterimol/B1: 3.2329	Sterimol/B2: 4.7976	Sterimol/B3: 4.88985
Sterimol/B4: 7.40336	Sterimol/L: 21.7552

Surface and Volume Properties
Accessible surface: 736.514	Positive charged surface: 505.832	Negative charged surface: 230.683	Volume: 406
Hydrophobic surface: 619.416	Hydrophilic surface: 117.098

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.