MMsINC Database Search


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MMsINC code: MMs00222154

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCO)c1ccccc1

InChI:

InChI=1/C19H20N2O5S/c1-26-16-7-8-18-14(12-16)11-15(19(23)20-18)13-21(9-10-22)27(24,25)17-5-3-2-4-6-17/h2-8,11-12,22H,9-10,13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6597 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -3.78052	SlogP: 1.7139	Reactive groups: 0

Topological Properties
Globularity: 0.117611	Sterimol/B1: 3.90285	Sterimol/B2: 4.32155	Sterimol/B3: 4.79359
Sterimol/B4: 5.41341	Sterimol/L: 16.4951

Surface and Volume Properties
Accessible surface: 574.094	Positive charged surface: 375.628	Negative charged surface: 198.465	Volume: 344.5
Hydrophobic surface: 414.893	Hydrophilic surface: 159.201

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.