MMsINC Database Search


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MMsINC code: MMs01535036

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S(=O)(=O)(N1CCC(CC1)(C(=O)[O-])c1ccccc1)CC

InChI:

InChI=1/C14H19NO4S/c1-2-20(18,19)15-10-8-14(9-11-15,13(16)17)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.407 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -2.18895	SlogP: 0.1198	Reactive groups: 0

Topological Properties
Globularity: 0.0803499	Sterimol/B1: 3.48049	Sterimol/B2: 3.95921	Sterimol/B3: 4.16578
Sterimol/B4: 4.32584	Sterimol/L: 15.5378

Surface and Volume Properties
Accessible surface: 488.844	Positive charged surface: 271.13	Negative charged surface: 217.713	Volume: 269.375
Hydrophobic surface: 346.005	Hydrophilic surface: 142.839

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:

MMs01535035
ENAMINE-ZINC04207439