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MMsINC code: MMs01877275

Type: Neutral
Formula: C₂₁H₁₇NO₅S

SMILES:

s1cccc1C1N(Cc2occc2)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H17NO5S/c1-26-14-8-6-13(7-9-14)19(23)17-18(16-5-3-11-28-16)22(21(25)20(17)24)12-15-4-2-10-27-15/h2-11,18,24H,12H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2404 kcal/mol

Physical Properties
Molecular Weight: 395.435 g/mol	logS: -5.23912	SlogP: 4.4901	Reactive groups: 1

Topological Properties
Globularity: 0.258207	Sterimol/B1: 4.07222	Sterimol/B2: 4.18513	Sterimol/B3: 6.48839
Sterimol/B4: 8.83828	Sterimol/L: 13.6021

Surface and Volume Properties
Accessible surface: 635.293	Positive charged surface: 338.889	Negative charged surface: 296.404	Volume: 358.25
Hydrophobic surface: 511.58	Hydrophilic surface: 123.713

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01877276
IBS-ZINC04042954