MMsINC Database Search


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MMsINC code: MMs01941000

Type: Ionized
Formula: C₁₈H₁₅N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C=2Oc3c(ccc(C)c3C)C(=O)C=2)cc1

InChI:

InChI=1/C18H16N2O5S/c1-10-3-8-14-15(21)9-16(25-17(14)11(10)2)18(22)20-12-4-6-13(7-5-12)26(19,23)24/h3-9H,1-2H3,(H3,19,20,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3887 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -5.66241	SlogP: 2.37274	Reactive groups: 1

Topological Properties
Globularity: 0.0122564	Sterimol/B1: 2.11162	Sterimol/B2: 2.81256	Sterimol/B3: 3.36796
Sterimol/B4: 8.00249	Sterimol/L: 17.7072

Surface and Volume Properties
Accessible surface: 593.654	Positive charged surface: 280.12	Negative charged surface: 313.534	Volume: 321.25
Hydrophobic surface: 405.915	Hydrophilic surface: 187.739

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs01940999
IBS-ZINC05345123