MMsINC Database Search


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MMsINC code: MMs00829381

Type: Ionized
Formula: C₁₆H₁₇N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C16H18N2O4S/c1-22-14-4-2-3-13(11-14)16(19)18-10-9-12-5-7-15(8-6-12)23(17,20)21/h2-8,11H,9-10H2,1H3,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8654 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -3.66176	SlogP: 1.63927	Reactive groups: 0

Topological Properties
Globularity: 0.0179064	Sterimol/B1: 2.51964	Sterimol/B2: 3.13596	Sterimol/B3: 3.24641
Sterimol/B4: 5.55189	Sterimol/L: 19.9008

Surface and Volume Properties
Accessible surface: 593.029	Positive charged surface: 333.157	Negative charged surface: 259.872	Volume: 304.75
Hydrophobic surface: 433.479	Hydrophilic surface: 159.55

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:

MMs00829380
CHEMDIV-ZINC00031648