MMsINC Database Search


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MMsINC code: MMs01704948

Type: Ionized
Formula: C₁₆H₁₄NO₆S-

SMILES:

S(=O)(=O)(NCC1Oc2c(OC1)cccc2)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO6S/c18-16(19)11-4-3-5-13(8-11)24(20,21)17-9-12-10-22-14-6-1-2-7-15(14)23-12/h1-8,12,17H,9-10H2,(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.523 kcal/mol

Physical Properties
Molecular Weight: 348.355 g/mol	logS: -3.49665	SlogP: 0.1684	Reactive groups: 0

Topological Properties
Globularity: 0.0956616	Sterimol/B1: 3.48846	Sterimol/B2: 3.98191	Sterimol/B3: 5.37498
Sterimol/B4: 5.52777	Sterimol/L: 16.6354

Surface and Volume Properties
Accessible surface: 566.833	Positive charged surface: 287.134	Negative charged surface: 279.699	Volume: 294.125
Hydrophobic surface: 382.333	Hydrophilic surface: 184.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01704947
ENAMINE-ZINC06848518