MMsINC Database Search


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MMsINC code: MMs00177754

Type: Neutral
Formula: C₁₉H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1occc1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C19H24N2O5S/c1-14-12-17(5-6-18(14)25-2)27(23,24)21-9-7-15(8-10-21)19(22)20-13-16-4-3-11-26-16/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7084 kcal/mol

Physical Properties
Molecular Weight: 392.476 g/mol	logS: -3.51019	SlogP: 2.58012	Reactive groups: 0

Topological Properties
Globularity: 0.0551801	Sterimol/B1: 2.07471	Sterimol/B2: 4.20084	Sterimol/B3: 4.46257
Sterimol/B4: 7.48331	Sterimol/L: 19.7848

Surface and Volume Properties
Accessible surface: 664.075	Positive charged surface: 426.873	Negative charged surface: 237.202	Volume: 358.75
Hydrophobic surface: 549.246	Hydrophilic surface: 114.829

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.