MMsINC Database Search


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MMsINC code: MMs01584623

Type: Neutral
Formula: C₂₁H₂₃NO₆S

SMILES:

S1(=O)(=O)CC(N(Cc2ccccc2)C(=O)COC(=O)c2ccccc2OC)CC1

InChI:

InChI=1/C21H23NO6S/c1-27-19-10-6-5-9-18(19)21(24)28-14-20(23)22(13-16-7-3-2-4-8-16)17-11-12-29(25,26)15-17/h2-10,17H,11-15H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.369 kcal/mol

Physical Properties
Molecular Weight: 417.482 g/mol	logS: -4.11325	SlogP: 2.3343	Reactive groups: 0

Topological Properties
Globularity: 0.0730824	Sterimol/B1: 2.8716	Sterimol/B2: 4.30845	Sterimol/B3: 4.56822
Sterimol/B4: 7.8809	Sterimol/L: 16.1898

Surface and Volume Properties
Accessible surface: 672.384	Positive charged surface: 406.218	Negative charged surface: 266.167	Volume: 378.625
Hydrophobic surface: 537.781	Hydrophilic surface: 134.603

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.