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MMsINC code: MMs00351213

Type: Neutral
Formula: C₂₀H₂₁NO₅S

SMILES:

s1cccc1C\1N(CCOCCO)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C

InChI:

InChI=1/C20H21NO5S/c1-13-4-6-14(7-5-13)18(23)16-17(15-3-2-12-27-15)21(20(25)19(16)24)8-10-26-11-9-22/h2-7,12,17,22-23H,8-11H2,1H3/b18-16-/t17-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3196 kcal/mol

Physical Properties
Molecular Weight: 387.456 g/mol	logS: -4.08329	SlogP: 2.58262	Reactive groups: 1

Topological Properties
Globularity: 0.182497	Sterimol/B1: 2.36921	Sterimol/B2: 2.80378	Sterimol/B3: 6.58676
Sterimol/B4: 8.07554	Sterimol/L: 16.6213

Surface and Volume Properties
Accessible surface: 617.892	Positive charged surface: 391.983	Negative charged surface: 225.909	Volume: 355.375
Hydrophobic surface: 464.946	Hydrophilic surface: 152.946

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

MMs00351214
ASINEX-ZINC04541159