MMsINC Database Search


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MMsINC code: MMs00440643

Type: Neutral
Formula: C₁₈H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C)c(OCC(=O)NCCCOC)cc1

InChI:

InChI=1/C18H28N2O5S/c1-15-13-16(26(22,23)20-10-4-3-5-11-20)7-8-17(15)25-14-18(21)19-9-6-12-24-2/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0501 kcal/mol

Physical Properties
Molecular Weight: 384.497 g/mol	logS: -2.78042	SlogP: 1.70112	Reactive groups: 0

Topological Properties
Globularity: 0.0297084	Sterimol/B1: 2.20501	Sterimol/B2: 3.26832	Sterimol/B3: 4.81027
Sterimol/B4: 8.19129	Sterimol/L: 22.4228

Surface and Volume Properties
Accessible surface: 691.046	Positive charged surface: 513.539	Negative charged surface: 177.507	Volume: 364.25
Hydrophobic surface: 574.087	Hydrophilic surface: 116.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.