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MMsINC code: MMs02981989

Type: Neutral
Formula: C₁₄H₁₅NO₄S₂

SMILES:

s1cccc1C(NS(=O)(=O)c1ccc(cc1)C)CC(O)=O

InChI:

InChI=1/C14H15NO4S2/c1-10-4-6-11(7-5-10)21(18,19)15-12(9-14(16)17)13-3-2-8-20-13/h2-8,12,15H,9H2,1H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.01363 kcal/mol

Physical Properties
Molecular Weight: 325.409 g/mol	logS: -3.14911	SlogP: 2.64632	Reactive groups: 0

Topological Properties
Globularity: 0.142998	Sterimol/B1: 3.33307	Sterimol/B2: 4.47209	Sterimol/B3: 4.95009
Sterimol/B4: 5.21608	Sterimol/L: 14.5558

Surface and Volume Properties
Accessible surface: 497.946	Positive charged surface: 272.016	Negative charged surface: 225.93	Volume: 281.75
Hydrophobic surface: 342.603	Hydrophilic surface: 155.343

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

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Ions/Tautomers related molecules

MMs02981990
PUBCHEM-ZINC03025632