MMsINC Database Search


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MMsINC code: MMs01266870

Type: Ionized
Formula: C₁₀H₁₂NO₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C(=O)[O-])CC

InChI:

InChI=1/C10H13NO4S/c1-3-16(14,15)11-9-6-8(10(12)13)5-4-7(9)2/h4-6,11H,3H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4202 kcal/mol

Physical Properties
Molecular Weight: 242.275 g/mol	logS: -1.94039	SlogP: 0.12012	Reactive groups: 0

Topological Properties
Globularity: 0.183175	Sterimol/B1: 2.54064	Sterimol/B2: 4.1223	Sterimol/B3: 4.82668
Sterimol/B4: 5.93536	Sterimol/L: 11.9673

Surface and Volume Properties
Accessible surface: 421.293	Positive charged surface: 200.144	Negative charged surface: 221.149	Volume: 212.25
Hydrophobic surface: 231.078	Hydrophilic surface: 190.215

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01266869
ENAMINE-ZINC02637900