MMsINC Database Search


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MMsINC code: MMs01221862

Type: Ionized
Formula: C₁₁H₁₄NO₄S-

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H15NO4S/c1-3-12(4-2)17(15,16)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2302 kcal/mol

Physical Properties
Molecular Weight: 256.302 g/mol	logS: -2.18271	SlogP: 0.0806	Reactive groups: 0

Topological Properties
Globularity: 0.160234	Sterimol/B1: 2.35492	Sterimol/B2: 2.51116	Sterimol/B3: 5.62797
Sterimol/B4: 5.771	Sterimol/L: 13.2119

Surface and Volume Properties
Accessible surface: 438.627	Positive charged surface: 226.6	Negative charged surface: 212.026	Volume: 232.125
Hydrophobic surface: 251.918	Hydrophilic surface: 186.709

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:

MMs01221861
ENAMINE-ZINC00001380