MMsINC Database Search


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MMsINC code: MMs02714085

Type: Ionized
Formula: C₁₂H₁₆NO₅S-

SMILES:

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

InChI:

InChI=1/C12H17NO5S/c1-3-9(2)13-19(16,17)11-6-4-10(5-7-11)18-8-12(14)15/h4-7,9,13H,3,8H2,1-2H3,(H,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.093 kcal/mol

Physical Properties
Molecular Weight: 286.328 g/mol	logS: -2.38572	SlogP: -0.1079	Reactive groups: 0

Topological Properties
Globularity: 0.129049	Sterimol/B1: 2.51799	Sterimol/B2: 3.30389	Sterimol/B3: 4.05149
Sterimol/B4: 6.85299	Sterimol/L: 15.2143

Surface and Volume Properties
Accessible surface: 495.29	Positive charged surface: 271.664	Negative charged surface: 223.626	Volume: 256.125
Hydrophobic surface: 278.457	Hydrophilic surface: 216.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs02714084
PUBCHEM-ZINC00619158