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MMsINC code: MMs01351997

Type: Neutral
Formula: C₁₄H₁₉NO₇S

SMILES:

S(=O)(=O)(NCCCCCC(O)=O)c1cc(C(O)=O)c(OC)cc1

InChI:

InChI=1/C14H19NO7S/c1-22-12-7-6-10(9-11(12)14(18)19)23(20,21)15-8-4-2-3-5-13(16)17/h6-7,9,15H,2-5,8H2,1H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1188 kcal/mol

Physical Properties
Molecular Weight: 345.372 g/mol	logS: -1.72571	SlogP: 1.3167	Reactive groups: 0

Topological Properties
Globularity: 0.0938772	Sterimol/B1: 2.3367	Sterimol/B2: 3.63987	Sterimol/B3: 6.23355
Sterimol/B4: 6.73023	Sterimol/L: 17.8508

Surface and Volume Properties
Accessible surface: 598.332	Positive charged surface: 392.866	Negative charged surface: 205.465	Volume: 297.75
Hydrophobic surface: 318.969	Hydrophilic surface: 279.363

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs01351998
ENAMINE-ZINC03288777