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MMsINC code: MMs01877277

Type: Tautomer
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/h2-11,17-18H,12H2,1H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2253 kcal/mol

Physical Properties
Molecular Weight: 395.435 g/mol	logS: -5.13746	SlogP: 3.8633	Reactive groups: 0

Topological Properties
Globularity: 0.158621	Sterimol/B1: 2.79363	Sterimol/B2: 4.79161	Sterimol/B3: 5.47762
Sterimol/B4: 7.16458	Sterimol/L: 16.5012

Surface and Volume Properties
Accessible surface: 603.165	Positive charged surface: 327.293	Negative charged surface: 275.872	Volume: 350.875
Hydrophobic surface: 484.507	Hydrophilic surface: 118.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs01877275
IBS-ZINC04042954