MMsINC Database Search


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MMsINC code: MMs03487983

Type: Ionized
Formula: C₁₂H₁₄NO₄S-

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C12H15NO4S/c14-12(15)9-5-7-11(8-6-9)18(16,17)13-10-3-1-2-4-10/h5-8,10,13H,1-4H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8763 kcal/mol

Physical Properties
Molecular Weight: 268.313 g/mol	logS: -2.40863	SlogP: 0.271	Reactive groups: 0

Topological Properties
Globularity: 0.146274	Sterimol/B1: 3.14683	Sterimol/B2: 3.26663	Sterimol/B3: 4.55981
Sterimol/B4: 5.28715	Sterimol/L: 13.8254

Surface and Volume Properties
Accessible surface: 459.81	Positive charged surface: 240.515	Negative charged surface: 219.296	Volume: 234.875
Hydrophobic surface: 300.693	Hydrophilic surface: 159.117

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:

MMs03487982
PUBCHEM-ZINC06010545