MMsINC Database Search


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MMsINC code: MMs01274640

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S(C(C(=O)Nc1ccc(cc1)C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H20N2O2S/c1-12-4-6-16(7-5-12)20-18(22)13(2)23-17-10-8-15(9-11-17)19-14(3)21/h4-11,13H,1-3H3,(H,19,21)(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6487 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -5.41329	SlogP: 4.07272	Reactive groups: 0

Topological Properties
Globularity: 0.0568076	Sterimol/B1: 2.26103	Sterimol/B2: 3.01658	Sterimol/B3: 3.62661
Sterimol/B4: 10.0802	Sterimol/L: 16.6603

Surface and Volume Properties
Accessible surface: 598.561	Positive charged surface: 349.032	Negative charged surface: 249.529	Volume: 318.25
Hydrophobic surface: 465.793	Hydrophilic surface: 132.768

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