MMsINC Database Search


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MMsINC code: MMs01841423

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CCc2cc(OC)c(OC)cc2C1)c1cc(ccc1)C

InChI:

InChI=1/C18H21NO4S/c1-13-5-4-6-16(9-13)24(20,21)19-8-7-14-10-17(22-2)18(23-3)11-15(14)12-19/h4-6,9-11H,7-8,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7617 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -3.82489	SlogP: 3.02559	Reactive groups: 0

Topological Properties
Globularity: 0.0414724	Sterimol/B1: 2.37662	Sterimol/B2: 3.10155	Sterimol/B3: 5.08776
Sterimol/B4: 6.73387	Sterimol/L: 16.9785

Surface and Volume Properties
Accessible surface: 594.911	Positive charged surface: 406.619	Negative charged surface: 188.292	Volume: 321.75
Hydrophobic surface: 520.861	Hydrophilic surface: 74.05

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.