MMsINC Database Search


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MMsINC code: MMs01319057

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H22N2O4S/c1-2-24-15-7-9-16(10-8-15)25(22,23)20-13-11-19(12-14-20)17-5-3-4-6-18(17)21/h3-10,21H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.17 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.18467	SlogP: 2.3018	Reactive groups: 0

Topological Properties
Globularity: 0.0587949	Sterimol/B1: 3.06977	Sterimol/B2: 3.60103	Sterimol/B3: 4.05782
Sterimol/B4: 6.41851	Sterimol/L: 19.7238

Surface and Volume Properties
Accessible surface: 616.102	Positive charged surface: 395.209	Negative charged surface: 220.893	Volume: 333.5
Hydrophobic surface: 478.021	Hydrophilic surface: 138.081

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.