MMsINC Database Search


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MMsINC code: MMs01355659

Type: Neutral
Formula: C₂₁H₁₉NO₆S

SMILES:

S(=O)(=O)(NCC(OCC1=CC(Oc2c1ccc(c2)C)=O)=O)\C=C\c1ccccc1

InChI:

InChI=1/C21H19NO6S/c1-15-7-8-18-17(12-20(23)28-19(18)11-15)14-27-21(24)13-22-29(25,26)10-9-16-5-3-2-4-6-16/h2-12,22H,13-14H2,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4703 kcal/mol

Physical Properties
Molecular Weight: 413.45 g/mol	logS: -5.51161	SlogP: 2.43092	Reactive groups: 1

Topological Properties
Globularity: 0.035489	Sterimol/B1: 2.46709	Sterimol/B2: 5.07486	Sterimol/B3: 5.38141
Sterimol/B4: 5.59285	Sterimol/L: 21.7628

Surface and Volume Properties
Accessible surface: 700.906	Positive charged surface: 355.776	Negative charged surface: 345.13	Volume: 369.25
Hydrophobic surface: 503.085	Hydrophilic surface: 197.821

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.