MMsINC Database Search


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MMsINC code: MMs01612027

Type: Neutral
Formula: C₂₁H₂₃NO₆S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)COc1ccc(cc1)C(OCC)=O)CC

InChI:

InChI=1/C21H23NO6S/c1-3-27-21(24)15-5-8-18(9-6-15)28-14-20(23)17-7-10-19-16(13-17)11-12-22(19)29(25,26)4-2/h5-10,13H,3-4,11-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0039 kcal/mol

Physical Properties
Molecular Weight: 417.482 g/mol	logS: -4.66809	SlogP: 2.83717	Reactive groups: 0

Topological Properties
Globularity: 0.0148777	Sterimol/B1: 2.67285	Sterimol/B2: 2.94493	Sterimol/B3: 3.53544
Sterimol/B4: 8.48191	Sterimol/L: 19.9927

Surface and Volume Properties
Accessible surface: 711.184	Positive charged surface: 429.526	Negative charged surface: 281.659	Volume: 382
Hydrophobic surface: 530.873	Hydrophilic surface: 180.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.