MMsINC Database Search


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MMsINC code: MMs02362440

Type: Ionized
Formula: C₁₄H₁₈NO₃S-

SMILES:

S(C(CC)(C(=O)N)c1ccccc1)C(CC)C(=O)[O-]

InChI:

InChI=1/C14H19NO3S/c1-3-11(12(16)17)19-14(4-2,13(15)18)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H2,15,18)(H,16,17)/p-1/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4218 kcal/mol

Physical Properties
Molecular Weight: 280.368 g/mol	logS: -3.94313	SlogP: 1.3504	Reactive groups: 0

Topological Properties
Globularity: 0.243441	Sterimol/B1: 2.64292	Sterimol/B2: 4.05372	Sterimol/B3: 4.48921
Sterimol/B4: 6.38618	Sterimol/L: 12.9371

Surface and Volume Properties
Accessible surface: 481.124	Positive charged surface: 275.071	Negative charged surface: 206.053	Volume: 272.375
Hydrophobic surface: 297.404	Hydrophilic surface: 183.72

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

MMs02362439
NCID-ZINC01751952