MMsINC Database Search


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MMsINC code: MMs02109722

Type: Neutral
Formula: C₁₆H₁₇NO₆S

SMILES:

S(=O)(=O)(Nc1cc(OC)c(cc1)C(OC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H17NO6S/c1-21-12-5-7-13(8-6-12)24(19,20)17-11-4-9-14(16(18)23-3)15(10-11)22-2/h4-10,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2655 kcal/mol

Physical Properties
Molecular Weight: 351.379 g/mol	logS: -3.52921	SlogP: 2.2912	Reactive groups: 0

Topological Properties
Globularity: 0.244965	Sterimol/B1: 2.19463	Sterimol/B2: 4.71795	Sterimol/B3: 5.60911
Sterimol/B4: 8.61233	Sterimol/L: 14.2043

Surface and Volume Properties
Accessible surface: 582.648	Positive charged surface: 406.621	Negative charged surface: 176.027	Volume: 306
Hydrophobic surface: 454.228	Hydrophilic surface: 128.42

Pharmacophoric Properties
Hydrogen bond donors: 1	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.