MMsINC Database Search


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MMsINC code: MMs02164152

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S1C(C)(C)C(NC1c1cc(OC)ccc1OC)C(=O)[O-]

InChI:

InChI=1/C14H19NO4S/c1-14(2)11(13(16)17)15-12(20-14)9-7-8(18-3)5-6-10(9)19-4/h5-7,11-12,15H,1-4H3,(H,16,17)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3328 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -3.1583	SlogP: 1.0314	Reactive groups: 0

Topological Properties
Globularity: 0.108405	Sterimol/B1: 2.57821	Sterimol/B2: 5.00176	Sterimol/B3: 5.70434
Sterimol/B4: 5.75133	Sterimol/L: 12.8989

Surface and Volume Properties
Accessible surface: 507.695	Positive charged surface: 330.33	Negative charged surface: 177.365	Volume: 275.375
Hydrophobic surface: 350.264	Hydrophilic surface: 157.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02164151
MAYBRIDGE-ZINC04300932