MMsINC Database Search


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MMsINC code: MMs01782110

Type: Ionized
Formula: C₁₁H₁₆NO₄S-

SMILES:

S(=O)(=O)([O-])N(CCc1ccccc1)CC(O)C

InChI:

InChI=1/C11H17NO4S/c1-10(13)9-12(17(14,15)16)8-7-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H,14,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.26017 kcal/mol

Physical Properties
Molecular Weight: 258.318 g/mol	logS: -1.40952	SlogP: 0.37207	Reactive groups: 0

Topological Properties
Globularity: 0.098603	Sterimol/B1: 2.27972	Sterimol/B2: 2.64484	Sterimol/B3: 3.94216
Sterimol/B4: 6.96209	Sterimol/L: 13.3915

Surface and Volume Properties
Accessible surface: 462.69	Positive charged surface: 248.919	Negative charged surface: 213.771	Volume: 231.75
Hydrophobic surface: 325.681	Hydrophilic surface: 137.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs01782109
IBS-ZINC02090535