MMsINC Database Search


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MMsINC code: MMs01016734

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ccc(cc1)C(OCC)=O)C

InChI:

InChI=1/C19H20N2O5S/c1-3-26-19(23)13-4-7-16(8-5-13)20-18(22)15-6-9-17-14(12-15)10-11-21(17)27(2,24)25/h4-9,12H,3,10-11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.408 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -4.16124	SlogP: 2.43767	Reactive groups: 0

Topological Properties
Globularity: 0.0216379	Sterimol/B1: 2.55332	Sterimol/B2: 3.31781	Sterimol/B3: 3.9248
Sterimol/B4: 5.31785	Sterimol/L: 21.5946

Surface and Volume Properties
Accessible surface: 650.808	Positive charged surface: 390.426	Negative charged surface: 260.382	Volume: 347.875
Hydrophobic surface: 491.658	Hydrophilic surface: 159.15

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.