MMsINC Database Search


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MMsINC code: MMs00408570

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NCCC)c1cc(C)c(OCC(=O)N2CCC(CC2)C)cc1

InChI:

InChI=1/C18H28N2O4S/c1-4-9-19-25(22,23)16-5-6-17(15(3)12-16)24-13-18(21)20-10-7-14(2)8-11-20/h5-6,12,14,19H,4,7-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1781 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -3.29864	SlogP: 2.32062	Reactive groups: 0

Topological Properties
Globularity: 0.079977	Sterimol/B1: 2.06816	Sterimol/B2: 2.77177	Sterimol/B3: 7.0667
Sterimol/B4: 7.41484	Sterimol/L: 18.5463

Surface and Volume Properties
Accessible surface: 658.972	Positive charged surface: 452.053	Negative charged surface: 206.919	Volume: 354.125
Hydrophobic surface: 495.652	Hydrophilic surface: 163.32

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.