MMsINC Database Search


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MMsINC code: MMs01425056

Type: Neutral
Formula: C₂₀H₂₃NO₅S

SMILES:

S(=O)(=O)(C)c1cc(ccc1)C(OCC(=O)NC(CCc1ccccc1)C)=O

InChI:

InChI=1/C20H23NO5S/c1-15(11-12-16-7-4-3-5-8-16)21-19(22)14-26-20(23)17-9-6-10-18(13-17)27(2,24)25/h3-10,13,15H,11-12,14H2,1-2H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0495 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -4.43822	SlogP: 2.38437	Reactive groups: 0

Topological Properties
Globularity: 0.0406211	Sterimol/B1: 2.20516	Sterimol/B2: 2.48762	Sterimol/B3: 5.15834
Sterimol/B4: 7.69453	Sterimol/L: 21.5853

Surface and Volume Properties
Accessible surface: 698.782	Positive charged surface: 391.693	Negative charged surface: 307.089	Volume: 363.375
Hydrophobic surface: 534.717	Hydrophilic surface: 164.065

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