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MMsINC code: MMs03708424

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

s1cc(C(OCC)=O)c(NC(=O)c2ccccc2)c1CCCCC(O)=O

InChI:

InChI=1/C19H21NO5S/c1-2-25-19(24)14-12-26-15(10-6-7-11-16(21)22)17(14)20-18(23)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3325 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -4.18681	SlogP: 3.97447	Reactive groups: 0

Topological Properties
Globularity: 0.0364065	Sterimol/B1: 2.63215	Sterimol/B2: 3.61459	Sterimol/B3: 3.92896
Sterimol/B4: 9.80312	Sterimol/L: 18.8955

Surface and Volume Properties
Accessible surface: 655.86	Positive charged surface: 393.022	Negative charged surface: 262.838	Volume: 344.875
Hydrophobic surface: 482.777	Hydrophilic surface: 173.083

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03708425
PUBCHEM-ZINC06403814