MMsINC Database Search


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MMsINC code: MMs00233082

Type: Neutral
Formula: C₁₉H₁₈N₂O₅S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(NC(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C19H18N2O5S/c1-25-18-7-3-2-6-17(18)19(22)21-14-8-10-16(11-9-14)27(23,24)20-13-15-5-4-12-26-15/h2-12,20H,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3094 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -4.7627	SlogP: 3.2854	Reactive groups: 0

Topological Properties
Globularity: 0.0508847	Sterimol/B1: 2.90796	Sterimol/B2: 3.36772	Sterimol/B3: 5.33079
Sterimol/B4: 7.29601	Sterimol/L: 19.9448

Surface and Volume Properties
Accessible surface: 648.542	Positive charged surface: 360.396	Negative charged surface: 288.146	Volume: 343.125
Hydrophobic surface: 509.481	Hydrophilic surface: 139.061

Pharmacophoric Properties
Hydrogen bond donors: 2	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.