MMsINC Database Search


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MMsINC code: MMs01035736

Type: Neutral
Formula: C₁₈H₁₅NO₂S

SMILES:

s1c(ccc1C(=O)Nc1cc(OC)ccc1)-c1ccccc1

InChI:

InChI=1/C18H15NO2S/c1-21-15-9-5-8-14(12-15)19-18(20)17-11-10-16(22-17)13-6-3-2-4-7-13/h2-12H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1915 kcal/mol

Physical Properties
Molecular Weight: 309.389 g/mol	logS: -5.6071	SlogP: 4.676	Reactive groups: 0

Topological Properties
Globularity: 0.0137856	Sterimol/B1: 2.11205	Sterimol/B2: 3.11721	Sterimol/B3: 3.49918
Sterimol/B4: 5.47651	Sterimol/L: 18.7669

Surface and Volume Properties
Accessible surface: 567.943	Positive charged surface: 309.043	Negative charged surface: 258.901	Volume: 295.375
Hydrophobic surface: 516.077	Hydrophilic surface: 51.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.