MMsINC Database Search


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MMsINC code: MMs00700809

Type: Neutral
Formula: C₁₉H₂₂N₂OS

SMILES:

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

InChI:

InChI=1/C19H22N2OS/c1-3-4-5-15-8-12-17(13-9-15)20-19(23)21-18(22)16-10-6-14(2)7-11-16/h6-13H,3-5H2,1-2H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.633 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -7.31186	SlogP: 4.46439	Reactive groups: 0

Topological Properties
Globularity: 0.0230857	Sterimol/B1: 2.44346	Sterimol/B2: 3.25156	Sterimol/B3: 4.49615
Sterimol/B4: 4.78688	Sterimol/L: 21.7804

Surface and Volume Properties
Accessible surface: 629.682	Positive charged surface: 378.319	Negative charged surface: 251.363	Volume: 327.625
Hydrophobic surface: 496.971	Hydrophilic surface: 132.711

Pharmacophoric Properties
Hydrogen bond donors: 2	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.