MMsINC Database Search


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MMsINC code: MMs00709730

Type: Ionized
Formula: C₁₄H₁₂NO₃S-

SMILES:

s1c(ccc1/C(=N\O)/C(=O)[O-])CCc1ccccc1

InChI:

InChI=1/C14H13NO3S/c16-14(17)13(15-18)12-9-8-11(19-12)7-6-10-4-2-1-3-5-10/h1-5,8-9,18H,6-7H2,(H,16,17)/p-1/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.399 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.58529	SlogP: 1.46144	Reactive groups: 0

Topological Properties
Globularity: 0.0224065	Sterimol/B1: 2.92786	Sterimol/B2: 2.93269	Sterimol/B3: 3.87463
Sterimol/B4: 4.5122	Sterimol/L: 16.9136

Surface and Volume Properties
Accessible surface: 509.341	Positive charged surface: 241.178	Negative charged surface: 268.164	Volume: 251.125
Hydrophobic surface: 352.988	Hydrophilic surface: 156.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00709728
CHEMBRIDGE-ZINC02468901