MMsINC Database Search


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MMsINC code: MMs02710201

Type: Ionized
Formula: C₁₁H₁₂NO₄S-

SMILES:

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

InChI:

InChI=1/C11H13NO4S/c1-3-8-12(17(2,15)16)10-6-4-9(5-7-10)11(13)14/h3-7H,1,8H2,2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4717 kcal/mol

Physical Properties
Molecular Weight: 254.286 g/mol	logS: -2.02452	SlogP: 0.0021	Reactive groups: 0

Topological Properties
Globularity: 0.249091	Sterimol/B1: 2.44209	Sterimol/B2: 2.7525	Sterimol/B3: 4.80243
Sterimol/B4: 7.96135	Sterimol/L: 12.2215

Surface and Volume Properties
Accessible surface: 445.212	Positive charged surface: 212.532	Negative charged surface: 232.68	Volume: 226
Hydrophobic surface: 243.905	Hydrophilic surface: 201.307

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:

MMs02710200
PUBCHEM-ZINC00582938