MMsINC Database Search


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MMsINC code: MMs01231108

Type: Ionized
Formula: C₁₁H₁₄NO₅S-

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)[O-])cc1

InChI:

InChI=1/C11H15NO5S/c1-8(2)12-18(15,16)10-5-3-9(4-6-10)17-7-11(13)14/h3-6,8,12H,7H2,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9787 kcal/mol

Physical Properties
Molecular Weight: 272.301 g/mol	logS: -2.18395	SlogP: -0.498	Reactive groups: 0

Topological Properties
Globularity: 0.115489	Sterimol/B1: 2.95474	Sterimol/B2: 3.41369	Sterimol/B3: 4.51343
Sterimol/B4: 5.6427	Sterimol/L: 15.1593

Surface and Volume Properties
Accessible surface: 480.329	Positive charged surface: 251.631	Negative charged surface: 228.697	Volume: 237.5
Hydrophobic surface: 259.036	Hydrophilic surface: 221.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01231107
ENAMINE-ZINC00470449