MMsINC Database Search


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MMsINC code: MMs01551859

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S(C)c1cc(OC)c(cc1)C(OCC(=O)Nc1cc(ccc1)C)=O

InChI:

InChI=1/C18H19NO4S/c1-12-5-4-6-13(9-12)19-17(20)11-23-18(21)15-8-7-14(24-3)10-16(15)22-2/h4-10H,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5734 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -5.30874	SlogP: 3.52102	Reactive groups: 0

Topological Properties
Globularity: 0.0168305	Sterimol/B1: 2.34841	Sterimol/B2: 3.98754	Sterimol/B3: 5.57303
Sterimol/B4: 5.84441	Sterimol/L: 18.9566

Surface and Volume Properties
Accessible surface: 628.679	Positive charged surface: 393.619	Negative charged surface: 235.06	Volume: 324.25
Hydrophobic surface: 501.096	Hydrophilic surface: 127.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.