MMsINC Database Search


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MMsINC code: MMs03316483

Type: Ionized
Formula: C₁₄H₁₄NO₄S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1cc(OC)c(OCC)cc1

InChI:

InChI=1/C14H15NO4S/c1-4-19-10-6-5-9(7-11(10)18-3)13-15-8(2)12(20-13)14(16)17/h5-7H,4H2,1-3H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1268 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -4.0643	SlogP: 1.88932	Reactive groups: 0

Topological Properties
Globularity: 0.0121134	Sterimol/B1: 2.39071	Sterimol/B2: 2.40713	Sterimol/B3: 3.26727
Sterimol/B4: 6.80624	Sterimol/L: 16.4172

Surface and Volume Properties
Accessible surface: 532.059	Positive charged surface: 333.301	Negative charged surface: 198.758	Volume: 268.25
Hydrophobic surface: 399.81	Hydrophilic surface: 132.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03316482
PUBCHEM-ZINC05592390