MMsINC Database Search


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MMsINC code: MMs01674815

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

s1cccc1CNC(=O)CN(C(=O)Cc1cc(C)c(cc1)C)CC

InChI:

InChI=1/C19H24N2O2S/c1-4-21(13-18(22)20-12-17-6-5-9-24-17)19(23)11-16-8-7-14(2)15(3)10-16/h5-10H,4,11-13H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.426 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -4.50868	SlogP: 3.33871	Reactive groups: 0

Topological Properties
Globularity: 0.0635142	Sterimol/B1: 2.46312	Sterimol/B2: 3.76832	Sterimol/B3: 4.24626
Sterimol/B4: 9.1604	Sterimol/L: 18.844

Surface and Volume Properties
Accessible surface: 645.716	Positive charged surface: 385.754	Negative charged surface: 259.962	Volume: 346.75
Hydrophobic surface: 553.2	Hydrophilic surface: 92.516

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.