MMsINC Database Search


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MMsINC code: MMs02751107

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C19H22N2O4S/c1-14-12-21(13-15(2)25-14)26(23,24)18-10-6-7-16(11-18)19(22)20-17-8-4-3-5-9-17/h3-11,14-15H,12-13H2,1-2H3,(H,20,22)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2749 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.21433	SlogP: 2.7368	Reactive groups: 0

Topological Properties
Globularity: 0.038414	Sterimol/B1: 2.03069	Sterimol/B2: 3.52733	Sterimol/B3: 4.62319
Sterimol/B4: 9.08191	Sterimol/L: 18.7108

Surface and Volume Properties
Accessible surface: 630.786	Positive charged surface: 371.425	Negative charged surface: 259.361	Volume: 346.75
Hydrophobic surface: 486.21	Hydrophilic surface: 144.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.