MMsINC Database Search


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MMsINC code: MMs01529254

Type: Ionized
Formula: C₁₂H₁₆NO₄S-

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(C(=O)[O-])c(cc1)C

InChI:

InChI=1/C12H17NO4S/c1-4-13(5-2)18(16,17)10-7-6-9(3)11(8-10)12(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3331 kcal/mol

Physical Properties
Molecular Weight: 270.329 g/mol	logS: -2.65663	SlogP: 0.38902	Reactive groups: 0

Topological Properties
Globularity: 0.139917	Sterimol/B1: 2.3828	Sterimol/B2: 2.81031	Sterimol/B3: 5.76279
Sterimol/B4: 6.09441	Sterimol/L: 12.8285

Surface and Volume Properties
Accessible surface: 459.106	Positive charged surface: 251.275	Negative charged surface: 207.831	Volume: 247.625
Hydrophobic surface: 288.806	Hydrophilic surface: 170.3

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

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Parent related molecule:

MMs01529253
ENAMINE-ZINC03888192