MMsINC Database Search


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MMsINC code: MMs01629165

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)c2ccc(cc2)CC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.507 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.54905	SlogP: 2.52217	Reactive groups: 0

Topological Properties
Globularity: 0.0264438	Sterimol/B1: 3.15762	Sterimol/B2: 3.57088	Sterimol/B3: 3.81354
Sterimol/B4: 7.29534	Sterimol/L: 19.4406

Surface and Volume Properties
Accessible surface: 638.777	Positive charged surface: 405.45	Negative charged surface: 233.327	Volume: 345.75
Hydrophobic surface: 509.655	Hydrophilic surface: 129.122

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.