MMsINC Database Search


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MMsINC code: MMs02286717

Type: Neutral
Formula: C₁₉H₁₉NO₇S

SMILES:

s1c2c(nc1C=1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C=1)cccc2

InChI:

InChI=1/C19H19NO7S/c1-10(21)24-9-16-18(26-12(3)23)14(25-11(2)22)8-15(27-16)19-20-13-6-4-5-7-17(13)28-19/h4-8,14,16,18H,9H2,1-3H3/t14-,16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.85 kcal/mol

Physical Properties
Molecular Weight: 405.427 g/mol	logS: -3.86303	SlogP: 2.4625	Reactive groups: 0

Topological Properties
Globularity: 0.0339262	Sterimol/B1: 2.42426	Sterimol/B2: 2.93932	Sterimol/B3: 3.87646
Sterimol/B4: 12.9343	Sterimol/L: 17.1587

Surface and Volume Properties
Accessible surface: 677.934	Positive charged surface: 383.291	Negative charged surface: 294.643	Volume: 357.125
Hydrophobic surface: 528.268	Hydrophilic surface: 149.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.