MMsINC Database Search


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MMsINC code: MMs00560778

Type: Ionized
Formula: C₁₇H₁₈NO₆S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1cc(OC)c(OC)cc1)c1ccccc1

InChI:

InChI=1/C17H19NO6S/c1-23-15-9-8-12(10-16(15)24-2)14(11-17(19)20)18-25(21,22)13-6-4-3-5-7-13/h3-10,14,18H,11H2,1-2H3,(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.115 kcal/mol

Physical Properties
Molecular Weight: 364.398 g/mol	logS: -3.22973	SlogP: 0.9589	Reactive groups: 0

Topological Properties
Globularity: 0.178742	Sterimol/B1: 3.63932	Sterimol/B2: 4.45387	Sterimol/B3: 5.67899
Sterimol/B4: 6.04798	Sterimol/L: 15.4017

Surface and Volume Properties
Accessible surface: 574.123	Positive charged surface: 355.254	Negative charged surface: 218.87	Volume: 320.25
Hydrophobic surface: 419.735	Hydrophilic surface: 154.388

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:

MMs00560777
CHEMBLOCK-ZINC04600973