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MMsINC code: MMs00538597

Type: Neutral
Formula: C₁₉H₂₃NO₅S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccc(OCCC)cc1)Cc1ccccc1

InChI:

InChI=1/C19H23NO5S/c1-2-12-25-17-10-8-16(9-11-17)18(13-19(21)22)20-26(23,24)14-15-6-4-3-5-7-15/h3-11,18,20H,2,12-14H2,1H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4242 kcal/mol

Physical Properties
Molecular Weight: 377.461 g/mol	logS: -3.39192	SlogP: 3.4727	Reactive groups: 0

Topological Properties
Globularity: 0.0724031	Sterimol/B1: 3.3796	Sterimol/B2: 3.97063	Sterimol/B3: 5.29573
Sterimol/B4: 8.25665	Sterimol/L: 18.6417

Surface and Volume Properties
Accessible surface: 649.142	Positive charged surface: 396.667	Negative charged surface: 252.475	Volume: 348.75
Hydrophobic surface: 477.118	Hydrophilic surface: 172.024

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

MMs00538598
CHEMBLOCK-ZINC03623749