MMsINC Database Search


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MMsINC code: MMs02955124

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NCC(C)C)c1cc(C)c(OCC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C18H28N2O4S/c1-14(2)12-19-25(22,23)16-7-8-17(15(3)11-16)24-13-18(21)20-9-5-4-6-10-20/h7-8,11,14,19H,4-6,9-10,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7014 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -2.98519	SlogP: 2.32062	Reactive groups: 0

Topological Properties
Globularity: 0.0519398	Sterimol/B1: 2.19234	Sterimol/B2: 2.68318	Sterimol/B3: 5.33173
Sterimol/B4: 8.61743	Sterimol/L: 19.0192

Surface and Volume Properties
Accessible surface: 657.036	Positive charged surface: 447.319	Negative charged surface: 209.717	Volume: 357.5
Hydrophobic surface: 506.25	Hydrophilic surface: 150.786

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.