MMsINC Database Search


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MMsINC code: MMs00275619

Type: Ionized
Formula: C₁₃H₁₆NO₃S-

SMILES:

S(CCCC(=O)Nc1ccc(cc1)C)CC(=O)[O-]

InChI:

InChI=1/C13H17NO3S/c1-10-4-6-11(7-5-10)14-12(15)3-2-8-18-9-13(16)17/h4-7H,2-3,8-9H2,1H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.055 kcal/mol

Physical Properties
Molecular Weight: 266.341 g/mol	logS: -3.39275	SlogP: 1.19682	Reactive groups: 0

Topological Properties
Globularity: 0.0133792	Sterimol/B1: 2.93071	Sterimol/B2: 2.97502	Sterimol/B3: 3.40049
Sterimol/B4: 4.15991	Sterimol/L: 18.9361

Surface and Volume Properties
Accessible surface: 531.948	Positive charged surface: 296.672	Negative charged surface: 235.276	Volume: 257.375
Hydrophobic surface: 359.907	Hydrophilic surface: 172.041

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

MMs00275618
ASINEX-ZINC02597342