MMsINC Database Search


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MMsINC code: MMs00172592

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C19H20N2O4S/c22-19(21-9-8-15-4-1-2-7-18(15)21)16-5-3-6-17(14-16)26(23,24)20-10-12-25-13-11-20/h1-7,14H,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.3 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -3.63779	SlogP: 1.91037	Reactive groups: 0

Topological Properties
Globularity: 0.035184	Sterimol/B1: 2.98563	Sterimol/B2: 3.34081	Sterimol/B3: 4.20493
Sterimol/B4: 6.96096	Sterimol/L: 17.6451

Surface and Volume Properties
Accessible surface: 586.454	Positive charged surface: 377.133	Negative charged surface: 209.321	Volume: 333.875
Hydrophobic surface: 490.654	Hydrophilic surface: 95.8

Pharmacophoric Properties
Hydrogen bond donors: 0	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.