MMsINC Database Search


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MMsINC code: MMs03837904

Type: Ionized
Formula: C₁₁H₁₂NO₄S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])C)\C=C/c1ccccc1

InChI:

InChI=1/C11H13NO4S/c1-9(11(13)14)12-17(15,16)8-7-10-5-3-2-4-6-10/h2-9,12H,1H3,(H,13,14)/p-1/b8-7-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5247 kcal/mol

Physical Properties
Molecular Weight: 254.286 g/mol	logS: -2.02297	SlogP: -0.2849	Reactive groups: 0

Topological Properties
Globularity: 0.0765951	Sterimol/B1: 2.72581	Sterimol/B2: 3.3023	Sterimol/B3: 3.55083
Sterimol/B4: 5.03918	Sterimol/L: 13.5918

Surface and Volume Properties
Accessible surface: 453.275	Positive charged surface: 225.575	Negative charged surface: 227.7	Volume: 223.25
Hydrophobic surface: 293.592	Hydrophilic surface: 159.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03837903
PUBCHEM-ZINC06679984