MMsINC Database Search


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MMsINC code: MMs02925034

Type: Neutral
Formula: C₁₉H₂₀N₂O₆S

SMILES:

S=C(Nc1ccc(OC)cc1OC)Nc1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.26 kcal/mol

Physical Properties
Molecular Weight: 404.443 g/mol	logS: -5.33291	SlogP: 3.0859	Reactive groups: 0

Topological Properties
Globularity: 0.105792	Sterimol/B1: 2.29247	Sterimol/B2: 4.73506	Sterimol/B3: 6.52858
Sterimol/B4: 7.53565	Sterimol/L: 18.8

Surface and Volume Properties
Accessible surface: 693.744	Positive charged surface: 519.958	Negative charged surface: 173.786	Volume: 360.625
Hydrophobic surface: 519.96	Hydrophilic surface: 173.784

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.