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MMsINC code: MMs03487982

Type: Neutral
Formula: C₁₂H₁₅NO₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2734 kcal/mol

Physical Properties
Molecular Weight: 269.321 g/mol	logS: -2.14818	SlogP: 1.6057	Reactive groups: 0

Topological Properties
Globularity: 0.121355	Sterimol/B1: 2.50562	Sterimol/B2: 4.27088	Sterimol/B3: 4.73242
Sterimol/B4: 4.74943	Sterimol/L: 13.9894

Surface and Volume Properties
Accessible surface: 466.416	Positive charged surface: 274.389	Negative charged surface: 192.027	Volume: 235.75
Hydrophobic surface: 298.572	Hydrophilic surface: 167.844

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03487983
PUBCHEM-ZINC06010545