MMsINC Database Search


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MMsINC code: MMs01346200

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9887 kcal/mol

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

Topological Properties
Globularity: 0.118565	Sterimol/B1: 2.46057	Sterimol/B2: 2.50723	Sterimol/B3: 4.70887
Sterimol/B4: 6.49673	Sterimol/L: 13.9318

Surface and Volume Properties
Accessible surface: 455.224	Positive charged surface: 207.501	Negative charged surface: 247.724	Volume: 224.875
Hydrophobic surface: 275.397	Hydrophilic surface: 179.827

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:

MMs01346199
ENAMINE-ZINC03277809