MMsINC Database Search


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MMsINC code: MMs00198094

Type: Neutral
Formula: C₂₀H₂₁NO₅S

SMILES:

S(=O)(=O)(c1c2c(n(CC)c(C)c2C(OCC)=O)ccc1O)c1ccccc1

InChI:

InChI=1/C20H21NO5S/c1-4-21-13(3)17(20(23)26-5-2)18-15(21)11-12-16(22)19(18)27(24,25)14-9-7-6-8-10-14/h6-12,22H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.475 kcal/mol

Physical Properties
Molecular Weight: 387.456 g/mol	logS: -4.52093	SlogP: 3.95112	Reactive groups: 0

Topological Properties
Globularity: 0.233882	Sterimol/B1: 4.35307	Sterimol/B2: 4.55681	Sterimol/B3: 4.98037
Sterimol/B4: 7.80699	Sterimol/L: 14.5084

Surface and Volume Properties
Accessible surface: 612.666	Positive charged surface: 358.415	Negative charged surface: 249.677	Volume: 351.75
Hydrophobic surface: 482.217	Hydrophilic surface: 130.449

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.