MMsINC Database Search


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MMsINC code: MMs03158814

Type: Neutral
Formula: C₁₈H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H26N2O4S/c1-24-16-6-8-17(9-7-16)25(22,23)20-12-10-14(11-13-20)18(21)19-15-4-2-3-5-15/h6-9,14-15H,2-5,10-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9688 kcal/mol

Physical Properties
Molecular Weight: 366.482 g/mol	logS: -2.78617	SlogP: 2.1547	Reactive groups: 0

Topological Properties
Globularity: 0.108224	Sterimol/B1: 2.50734	Sterimol/B2: 3.45105	Sterimol/B3: 4.73886
Sterimol/B4: 8.51721	Sterimol/L: 16.5168

Surface and Volume Properties
Accessible surface: 617.782	Positive charged surface: 438.012	Negative charged surface: 179.77	Volume: 343.75
Hydrophobic surface: 520.544	Hydrophilic surface: 97.238

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.