MMsINC Database Search


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MMsINC code: MMs01032000

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NC(C(OCC)=O)C)cccc3C

InChI:

InChI=1/C18H19NO4S/c1-4-22-18(21)11(3)19-17(20)14-8-12-9-23-13-7-5-6-10(2)15(13)16(12)24-14/h5-8,11H,4,9H2,1-3H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7851 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -5.44215	SlogP: 3.56372	Reactive groups: 0

Topological Properties
Globularity: 0.0325726	Sterimol/B1: 2.53623	Sterimol/B2: 3.91233	Sterimol/B3: 4.44576
Sterimol/B4: 5.9726	Sterimol/L: 18.669

Surface and Volume Properties
Accessible surface: 606.85	Positive charged surface: 373.593	Negative charged surface: 233.257	Volume: 321.375
Hydrophobic surface: 465.781	Hydrophilic surface: 141.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.