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MMsINC code: MMs01710972

Type: Neutral
Formula: C₁₄H₁₅NO₄S₂

SMILES:

s1cccc1S(=O)(=O)N(Cc1ccccc1)CCC(O)=O

InChI:

InChI=1/C14H15NO4S2/c16-13(17)8-9-15(11-12-5-2-1-3-6-12)21(18,19)14-7-4-10-20-14/h1-7,10H,8-9,11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9617 kcal/mol

Physical Properties
Molecular Weight: 325.409 g/mol	logS: -2.90911	SlogP: 2.6801	Reactive groups: 0

Topological Properties
Globularity: 0.218352	Sterimol/B1: 2.52097	Sterimol/B2: 2.87462	Sterimol/B3: 5.46128
Sterimol/B4: 7.8354	Sterimol/L: 13.0801

Surface and Volume Properties
Accessible surface: 498.793	Positive charged surface: 252.929	Negative charged surface: 245.865	Volume: 282.375
Hydrophobic surface: 342.237	Hydrophilic surface: 156.556

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01710973
ENAMINE-ZINC06882333