MMsINC Database Search


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MMsINC code: MMs00280135

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCC)c1ccc(OC)cc1

InChI:

InChI=1/C19H24N2O4S/c1-3-20-19(22)15-21(14-13-16-7-5-4-6-8-16)26(23,24)18-11-9-17(25-2)10-12-18/h4-12H,3,13-15H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3325 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -3.67797	SlogP: 2.06467	Reactive groups: 0

Topological Properties
Globularity: 0.117089	Sterimol/B1: 2.18928	Sterimol/B2: 2.97076	Sterimol/B3: 5.6721
Sterimol/B4: 10.2802	Sterimol/L: 16.5507

Surface and Volume Properties
Accessible surface: 640.738	Positive charged surface: 417.904	Negative charged surface: 222.834	Volume: 358
Hydrophobic surface: 525.792	Hydrophilic surface: 114.946

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.