MMsINC Database Search


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MMsINC code: MMs01668123

Type: Neutral
Formula: C₂₁H₂₃NO₆S

SMILES:

S(=O)(=O)(NC1CC1)c1cc(ccc1OC)C(OCC(=O)c1cc(ccc1C)C)=O

InChI:

InChI=1/C21H23NO6S/c1-13-4-5-14(2)17(10-13)18(23)12-28-21(24)15-6-9-19(27-3)20(11-15)29(25,26)22-16-7-8-16/h4-6,9-11,16,22H,7-8,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7815 kcal/mol

Physical Properties
Molecular Weight: 417.482 g/mol	logS: -5.25444	SlogP: 2.79244	Reactive groups: 0

Topological Properties
Globularity: 0.0442716	Sterimol/B1: 2.27204	Sterimol/B2: 4.05204	Sterimol/B3: 4.86749
Sterimol/B4: 8.20276	Sterimol/L: 19.2204

Surface and Volume Properties
Accessible surface: 702.15	Positive charged surface: 426.69	Negative charged surface: 275.46	Volume: 381.5
Hydrophobic surface: 523.471	Hydrophilic surface: 178.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.