MMsINC Database Search


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MMsINC code: MMs01989036

Type: Ionized
Formula: C₁₂H₁₆NO₄S-

SMILES:

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

InChI:

InChI=1/C12H17NO4S/c1-3-4-9-13(2)18(16,17)11-7-5-10(6-8-11)12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1761 kcal/mol

Physical Properties
Molecular Weight: 270.329 g/mol	logS: -2.57249	SlogP: 0.4707	Reactive groups: 0

Topological Properties
Globularity: 0.24247	Sterimol/B1: 2.3782	Sterimol/B2: 2.67891	Sterimol/B3: 4.97243
Sterimol/B4: 8.44432	Sterimol/L: 11.7407

Surface and Volume Properties
Accessible surface: 467.103	Positive charged surface: 265.088	Negative charged surface: 202.015	Volume: 247.375
Hydrophobic surface: 290.623	Hydrophilic surface: 176.48

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:

MMs01989035
IFLAB-ZINC02455263