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MMsINC code: MMs01533360

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)CCC(O)=O

InChI:

InChI=1/C14H19NO4S/c16-14(17)9-6-12-4-7-13(8-5-12)20(18,19)15-10-2-1-3-11-15/h4-5,7-8H,1-3,6,9-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.968 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -1.96538	SlogP: 1.87837	Reactive groups: 0

Topological Properties
Globularity: 0.0555735	Sterimol/B1: 2.42676	Sterimol/B2: 3.46002	Sterimol/B3: 4.03008
Sterimol/B4: 4.82286	Sterimol/L: 17.3943

Surface and Volume Properties
Accessible surface: 518.059	Positive charged surface: 330.127	Negative charged surface: 187.932	Volume: 271.5
Hydrophobic surface: 364.349	Hydrophilic surface: 153.71

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

MMs01533361
ENAMINE-ZINC04204608