MMsINC Database Search


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MMsINC code: MMs00750940

Type: Neutral
Formula: C₁₉H₂₂N₂OS

SMILES:

S=C(Nc1ccc(cc1)CCCC)NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C19H22N2OS/c1-3-4-7-15-9-11-17(12-10-15)20-19(23)21-18(22)16-8-5-6-14(2)13-16/h5-6,8-13H,3-4,7H2,1-2H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.301 kcal/mol

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

Topological Properties
Globularity: 0.0225063	Sterimol/B1: 2.43003	Sterimol/B2: 3.82533	Sterimol/B3: 4.18305
Sterimol/B4: 4.66254	Sterimol/L: 21.5575

Surface and Volume Properties
Accessible surface: 624.452	Positive charged surface: 379.099	Negative charged surface: 245.353	Volume: 328.375
Hydrophobic surface: 493.009	Hydrophilic surface: 131.443

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.