MMsINC Database Search


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MMsINC code: MMs01219155

Type: Neutral
Formula: C₁₈H₁₉NO₂S

SMILES:

S1CC(=O)N(CC(O)c2ccccc2)C1c1ccccc1C

InChI:

InChI=1/C18H19NO2S/c1-13-7-5-6-10-15(13)18-19(17(21)12-22-18)11-16(20)14-8-3-2-4-9-14/h2-10,16,18,20H,11-12H2,1H3/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3156 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -4.48575	SlogP: 3.49362	Reactive groups: 0

Topological Properties
Globularity: 0.192262	Sterimol/B1: 2.07016	Sterimol/B2: 4.0235	Sterimol/B3: 6.68343
Sterimol/B4: 6.83639	Sterimol/L: 12.8875

Surface and Volume Properties
Accessible surface: 533.121	Positive charged surface: 293.508	Negative charged surface: 239.613	Volume: 306.25
Hydrophobic surface: 440.412	Hydrophilic surface: 92.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.