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MMsINC code: MMs00503828

Type: Neutral
Formula: C₁₅H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1C(O)=O)c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C15H20N2O5S/c1-11(18)16-9-8-12-4-6-13(7-5-12)23(21,22)17-10-2-3-14(17)15(19)20/h4-7,14H,2-3,8-10H2,1H3,(H,16,18)(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3485 kcal/mol

Physical Properties
Molecular Weight: 340.4 g/mol	logS: -2.06162	SlogP: 0.60287	Reactive groups: 0

Topological Properties
Globularity: 0.0587513	Sterimol/B1: 3.54174	Sterimol/B2: 4.19966	Sterimol/B3: 4.36712
Sterimol/B4: 4.8808	Sterimol/L: 17.7526

Surface and Volume Properties
Accessible surface: 577.855	Positive charged surface: 357.981	Negative charged surface: 219.874	Volume: 303.75
Hydrophobic surface: 394.949	Hydrophilic surface: 182.906

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00503829
CHEMBLOCK-ZINC00269323