MMsINC Database Search


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MMsINC code: MMs02168976

Type: Ionized
Formula: C₁₄H₁₆NO₄S-

SMILES:

S1CC(N(C(=O)C)C1c1ccc(OCC)cc1)C(=O)[O-]

InChI:

InChI=1/C14H17NO4S/c1-3-19-11-6-4-10(5-7-11)13-15(9(2)16)12(8-20-13)14(17)18/h4-7,12-13H,3,8H2,1-2H3,(H,17,18)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8231 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -3.08771	SlogP: 0.8932	Reactive groups: 0

Topological Properties
Globularity: 0.108661	Sterimol/B1: 3.91596	Sterimol/B2: 4.32752	Sterimol/B3: 4.39197
Sterimol/B4: 5.22901	Sterimol/L: 14.8982

Surface and Volume Properties
Accessible surface: 506.318	Positive charged surface: 292.253	Negative charged surface: 214.065	Volume: 268.375
Hydrophobic surface: 345.325	Hydrophilic surface: 160.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02168975
MAYBRIDGE-ZINC04336866