MMsINC Database Search


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MMsINC code: MMs00109556

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S(=O)(=O)(NC1CC(CCC1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C14H19NO4S/c1-10-5-7-13(8-6-10)20(18,19)15-12-4-2-3-11(9-12)14(16)17/h5-8,11-12,15H,2-4,9H2,1H3,(H,16,17)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.16011 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -2.66547	SlogP: 0.58202	Reactive groups: 0

Topological Properties
Globularity: 0.104737	Sterimol/B1: 2.86146	Sterimol/B2: 4.15344	Sterimol/B3: 4.94588
Sterimol/B4: 5.99362	Sterimol/L: 14.2479

Surface and Volume Properties
Accessible surface: 507.232	Positive charged surface: 284.571	Negative charged surface: 222.661	Volume: 268.875
Hydrophobic surface: 355.599	Hydrophilic surface: 151.633

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00109555
ASINEX-ZINC00287847