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MMsINC code: MMs03698445

Type: Neutral
Formula: C₂₁H₂₃NO₅S

SMILES:

s1cccc1C1N(CCOCCO)C(=O)C(=O)C1C(=O)CCc1ccccc1

InChI:

InChI=1/C21H23NO5S/c23-11-13-27-12-10-22-19(17-7-4-14-28-17)18(20(25)21(22)26)16(24)9-8-15-5-2-1-3-6-15/h1-7,14,18-19,23H,8-13H2/t18-,19-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8558 kcal/mol

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -3.4511	SlogP: 2.12297	Reactive groups: 1

Topological Properties
Globularity: 0.185246	Sterimol/B1: 4.53232	Sterimol/B2: 5.69066	Sterimol/B3: 5.7998
Sterimol/B4: 7.0324	Sterimol/L: 16.4811

Surface and Volume Properties
Accessible surface: 681.161	Positive charged surface: 408.495	Negative charged surface: 272.666	Volume: 375.5
Hydrophobic surface: 542.427	Hydrophilic surface: 138.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs03698447
PUBCHEM-ZINC06383010