MMsINC Database Search


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MMsINC code: MMs01467910

Type: Neutral
Formula: C₂₀H₂₃NO₅S

SMILES:

S(=O)(=O)(NCCC(OCC(=O)c1cc(ccc1C)C)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H23NO5S/c1-14-5-8-17(9-6-14)27(24,25)21-11-10-20(23)26-13-19(22)18-12-15(2)4-7-16(18)3/h4-9,12,21H,10-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.181 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -5.03396	SlogP: 2.70636	Reactive groups: 1

Topological Properties
Globularity: 0.0330952	Sterimol/B1: 2.50066	Sterimol/B2: 2.55596	Sterimol/B3: 5.50083
Sterimol/B4: 7.90575	Sterimol/L: 19.4646

Surface and Volume Properties
Accessible surface: 689.508	Positive charged surface: 398.974	Negative charged surface: 290.534	Volume: 365
Hydrophobic surface: 540.962	Hydrophilic surface: 148.546

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.