MMsINC Database Search


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MMsINC code: MMs03316466

Type: Ionized
Formula: C₁₄H₁₄NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(OCCC)cc1

InChI:

InChI=1/C14H15NO3S/c1-3-8-18-11-6-4-10(5-7-11)13-15-9(2)12(19-13)14(16)17/h4-7H,3,8H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6198 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -4.21569	SlogP: 2.27082	Reactive groups: 0

Topological Properties
Globularity: 0.00967232	Sterimol/B1: 2.39853	Sterimol/B2: 2.46621	Sterimol/B3: 3.4277
Sterimol/B4: 5.17127	Sterimol/L: 17.9587

Surface and Volume Properties
Accessible surface: 521.813	Positive charged surface: 296.367	Negative charged surface: 225.446	Volume: 258.625
Hydrophobic surface: 396.351	Hydrophilic surface: 125.462

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03316465
PUBCHEM-ZINC05592381