MMsINC Database Search


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MMsINC code: MMs01188168

Type: Neutral
Formula: C₁₈H₁₉NO₂S

SMILES:

S1CC(=O)N(CC(O)c2ccccc2)C1c1ccc(cc1)C

InChI:

InChI=1/C18H19NO2S/c1-13-7-9-15(10-8-13)18-19(17(21)12-22-18)11-16(20)14-5-3-2-4-6-14/h2-10,16,18,20H,11-12H2,1H3/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5821 kcal/mol

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

Topological Properties
Globularity: 0.142923	Sterimol/B1: 2.34959	Sterimol/B2: 3.07608	Sterimol/B3: 4.49107
Sterimol/B4: 9.41589	Sterimol/L: 13.7368

Surface and Volume Properties
Accessible surface: 548.463	Positive charged surface: 307.678	Negative charged surface: 240.785	Volume: 304.125
Hydrophobic surface: 448.074	Hydrophilic surface: 100.389

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.