MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01494588

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(=O)Nc1ccc(cc1O)C

InChI:

InChI=1/C19H24N2O4S/c1-5-21(6-2)26(24,25)18-12-15(9-8-14(18)4)19(23)20-16-10-7-13(3)11-17(16)22/h7-12,22H,5-6H2,1-4H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9531 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -4.19529	SlogP: 3.29184	Reactive groups: 0

Topological Properties
Globularity: 0.0811478	Sterimol/B1: 2.55165	Sterimol/B2: 3.90031	Sterimol/B3: 5.83576
Sterimol/B4: 7.26601	Sterimol/L: 16.0135

Surface and Volume Properties
Accessible surface: 628.229	Positive charged surface: 382.935	Negative charged surface: 245.294	Volume: 354.75
Hydrophobic surface: 470.935	Hydrophilic surface: 157.294

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.