MMsINC Database Search


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MMsINC code: MMs01638308

Type: Neutral
Formula: C₁₉H₂₀N₂O₆S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(NC(=O)COC(=O)c2ccccc2O)ccc1

InChI:

InChI=1/C19H20N2O6S/c22-17-9-2-1-8-16(17)19(24)27-13-18(23)20-14-6-5-7-15(12-14)28(25,26)21-10-3-4-11-21/h1-2,5-9,12,22H,3-4,10-11,13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.557 kcal/mol

Physical Properties
Molecular Weight: 404.443 g/mol	logS: -3.86703	SlogP: 1.9722	Reactive groups: 0

Topological Properties
Globularity: 0.0251657	Sterimol/B1: 3.40645	Sterimol/B2: 3.54166	Sterimol/B3: 4.52631
Sterimol/B4: 5.90733	Sterimol/L: 20.5195

Surface and Volume Properties
Accessible surface: 660.984	Positive charged surface: 410.624	Negative charged surface: 250.36	Volume: 353.625
Hydrophobic surface: 482.062	Hydrophilic surface: 178.922

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.