MMsINC Database Search


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MMsINC code: MMs01539553

Type: Neutral
Formula: C₂₀H₂₃NO₅S

SMILES:

S(=O)(=O)(CCC(OCC(=O)NC(C)c1ccccc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H23NO5S/c1-15-8-10-18(11-9-15)27(24,25)13-12-20(23)26-14-19(22)21-16(2)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8523 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -4.55726	SlogP: 2.67492	Reactive groups: 1

Topological Properties
Globularity: 0.0312946	Sterimol/B1: 2.85092	Sterimol/B2: 3.18085	Sterimol/B3: 4.40432
Sterimol/B4: 6.34025	Sterimol/L: 22.5295

Surface and Volume Properties
Accessible surface: 695.737	Positive charged surface: 392.243	Negative charged surface: 303.494	Volume: 363.875
Hydrophobic surface: 538.24	Hydrophilic surface: 157.497

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.