MMsINC Database Search


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MMsINC code: MMs01493677

Type: Neutral
Formula: C₂₀H₂₁NO₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)c2ccccc2OCc2ccccc2)CC1

InChI:

InChI=1/C20H21NO6S/c22-19(21-16-10-11-28(24,25)14-16)13-27-20(23)17-8-4-5-9-18(17)26-12-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6673 kcal/mol

Physical Properties
Molecular Weight: 403.455 g/mol	logS: -4.21924	SlogP: 1.9921	Reactive groups: 0

Topological Properties
Globularity: 0.0401858	Sterimol/B1: 2.53186	Sterimol/B2: 3.63653	Sterimol/B3: 3.65413
Sterimol/B4: 10.5945	Sterimol/L: 18.2828

Surface and Volume Properties
Accessible surface: 694.866	Positive charged surface: 400.859	Negative charged surface: 294.007	Volume: 363.5
Hydrophobic surface: 536.748	Hydrophilic surface: 158.118

Pharmacophoric Properties
Hydrogen bond donors: 1	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.