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MMsINC code: MMs00675768

Type: Neutral
Formula: C₁₉H₂₀N₂O₆S

SMILES:

S=C(Nc1cccc(C(O)=O)c1C)NC(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H20N2O6S/c1-10-12(18(23)24)6-5-7-13(10)20-19(28)21-17(22)11-8-14(25-2)16(27-4)15(9-11)26-3/h5-9H,1-4H3,(H,23,24)(H2,20,21,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.644 kcal/mol

Physical Properties
Molecular Weight: 404.443 g/mol	logS: -5.09937	SlogP: 2.84582	Reactive groups: 0

Topological Properties
Globularity: 0.034578	Sterimol/B1: 2.53458	Sterimol/B2: 4.11991	Sterimol/B3: 4.1608
Sterimol/B4: 6.97456	Sterimol/L: 19.4114

Surface and Volume Properties
Accessible surface: 662.3	Positive charged surface: 462.563	Negative charged surface: 199.737	Volume: 358.375
Hydrophobic surface: 461.014	Hydrophilic surface: 201.286

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs00675769
CHEMBRIDGE-ZINC01160099