MMsINC Database Search


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MMsINC code: MMs03430741

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S(=O)(=O)(C1(CCOCC1)CC(=O)NO)c1ccc(Oc2ccc(cc2)C)cc1

InChI:

InChI=1/C20H23NO6S/c1-15-2-4-16(5-3-15)27-17-6-8-18(9-7-17)28(24,25)20(14-19(22)21-23)10-12-26-13-11-20/h2-9,23H,10-14H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.606 kcal/mol

Physical Properties
Molecular Weight: 405.471 g/mol	logS: -4.44109	SlogP: 3.00572	Reactive groups: 0

Topological Properties
Globularity: 0.0691907	Sterimol/B1: 3.66172	Sterimol/B2: 4.80071	Sterimol/B3: 5.37756
Sterimol/B4: 5.59721	Sterimol/L: 18.2573

Surface and Volume Properties
Accessible surface: 628.772	Positive charged surface: 385.159	Negative charged surface: 243.612	Volume: 360.875
Hydrophobic surface: 466.964	Hydrophilic surface: 161.808

Pharmacophoric Properties
Hydrogen bond donors: 2	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.