MMsINC Database Search


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MMsINC code: MMs00514329

Type: Ionized
Formula: C₁₇H₁₈NO₆S-

SMILES:

S(=O)(=O)(NCCc1cc(OC)c(OC)cc1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C17H19NO6S/c1-23-15-7-6-12(10-16(15)24-2)8-9-18-25(21,22)14-5-3-4-13(11-14)17(19)20/h3-7,10-11,18H,8-9H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7102 kcal/mol

Physical Properties
Molecular Weight: 364.398 g/mol	logS: -3.38284	SlogP: 0.58827	Reactive groups: 0

Topological Properties
Globularity: 0.175606	Sterimol/B1: 2.53622	Sterimol/B2: 5.1896	Sterimol/B3: 5.65591
Sterimol/B4: 6.62593	Sterimol/L: 15.8029

Surface and Volume Properties
Accessible surface: 622.684	Positive charged surface: 367.944	Negative charged surface: 254.74	Volume: 324.375
Hydrophobic surface: 428.625	Hydrophilic surface: 194.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00514328
CHEMBLOCK-ZINC01076063