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MMsINC code: MMs01512051

Type: Ionized
Formula: C₁₆H₁₅N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)C1Oc2c(OC1)cccc2

InChI:

InChI=1/C16H16N2O5S/c17-24(20,21)12-7-5-11(6-8-12)9-18-16(19)15-10-22-13-3-1-2-4-14(13)23-15/h1-8,15H,9-10H2,(H3,17,18,19,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3405 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.82595	SlogP: 1.3808	Reactive groups: 0

Topological Properties
Globularity: 0.0589859	Sterimol/B1: 3.17105	Sterimol/B2: 3.2753	Sterimol/B3: 4.32096
Sterimol/B4: 5.70534	Sterimol/L: 18.7693

Surface and Volume Properties
Accessible surface: 581.581	Positive charged surface: 301.373	Negative charged surface: 280.208	Volume: 298.625
Hydrophobic surface: 404.54	Hydrophilic surface: 177.041

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

search links for this molecule:

Parent related molecule:

MMs01512050
ENAMINE-ZINC03567106