MMsINC Database Search


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MMsINC code: MMs03942070

Type: Ionized
Formula: C₁₈H₁₄NO₇S-

SMILES:

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

InChI:

InChI=1/C18H15NO7S/c1-10-16(18(22)25-2)14-9-12(5-8-15(14)26-10)19-27(23,24)13-6-3-11(4-7-13)17(20)21/h3-9,19H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1645 kcal/mol

Physical Properties
Molecular Weight: 388.376 g/mol	logS: -5.41702	SlogP: 1.69212	Reactive groups: 0

Topological Properties
Globularity: 0.267984	Sterimol/B1: 3.76027	Sterimol/B2: 4.99733	Sterimol/B3: 5.85976
Sterimol/B4: 6.21173	Sterimol/L: 13.338

Surface and Volume Properties
Accessible surface: 602.5	Positive charged surface: 311.676	Negative charged surface: 285.894	Volume: 326.25
Hydrophobic surface: 388.198	Hydrophilic surface: 214.302

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:

MMs03942069
SPECS-ZINC04660897