MMsINC Database Search


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MMsINC code: MMs03033516

Type: Neutral
Formula: C₂₀H₁₉NO₅S

SMILES:

S(=O)(=O)(Cc1cc(OC)c(OCc2ccccc2)cc1)c1[n+]([O-])cccc1

InChI:

InChI=1/C20H19NO5S/c1-25-19-13-17(15-27(23,24)20-9-5-6-12-21(20)22)10-11-18(19)26-14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.949 kcal/mol

Physical Properties
Molecular Weight: 385.44 g/mol	logS: -4.54854	SlogP: 3.4143	Reactive groups: 0

Topological Properties
Globularity: 0.0358029	Sterimol/B1: 2.37966	Sterimol/B2: 3.51961	Sterimol/B3: 3.98201
Sterimol/B4: 8.18579	Sterimol/L: 20.7245

Surface and Volume Properties
Accessible surface: 652.467	Positive charged surface: 370.898	Negative charged surface: 281.569	Volume: 348
Hydrophobic surface: 560.352	Hydrophilic surface: 92.115

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.