MMsINC Database Search


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MMsINC code: MMs02741127

Type: Ionized
Formula: C₁₇H₁₈NO₆S-

SMILES:

S(=O)(=O)(NCCc1cc(OC)c(OC)cc1)c1ccc(cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9276 kcal/mol

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

Topological Properties
Globularity: 0.141367	Sterimol/B1: 2.6034	Sterimol/B2: 4.73151	Sterimol/B3: 5.8364
Sterimol/B4: 5.84248	Sterimol/L: 15.7645

Surface and Volume Properties
Accessible surface: 618.386	Positive charged surface: 369.015	Negative charged surface: 249.37	Volume: 324.125
Hydrophobic surface: 429.462	Hydrophilic surface: 188.924

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:

MMs02741126
PUBCHEM-ZINC00882660