MMsINC Database Search


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MMsINC code: MMs00178937

Type: Ionized
Formula: C₁₉H₁₆NO₇S-

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(OCC)=O)cc1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H17NO7S/c1-3-26-19(23)17-11(2)27-16-9-6-13(10-15(16)17)20-28(24,25)14-7-4-12(5-8-14)18(21)22/h4-10,20H,3H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1472 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -5.74423	SlogP: 2.08222	Reactive groups: 0

Topological Properties
Globularity: 0.289505	Sterimol/B1: 2.52713	Sterimol/B2: 3.57622	Sterimol/B3: 7.3602
Sterimol/B4: 9.03415	Sterimol/L: 12.7469

Surface and Volume Properties
Accessible surface: 628.21	Positive charged surface: 321.014	Negative charged surface: 302.372	Volume: 343.375
Hydrophobic surface: 397.844	Hydrophilic surface: 230.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00178936
ASINEX-ZINC00816420