MMsINC Database Search


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MMsINC code: MMs01108075

Type: Neutral
Formula: C₁₉H₂₀N₂OS

SMILES:

S\1CC(=O)N(Cc2ccccc2)/C/1=N\C(Cc1ccccc1)C

InChI:

InChI=1/C19H20N2OS/c1-15(12-16-8-4-2-5-9-16)20-19-21(18(22)14-23-19)13-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3/b20-19+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=235.586 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -5.26036	SlogP: 4.01557	Reactive groups: 0

Topological Properties
Globularity: 0.223093	Sterimol/B1: 2.18869	Sterimol/B2: 4.34849	Sterimol/B3: 4.48619
Sterimol/B4: 8.00966	Sterimol/L: 13.2978

Surface and Volume Properties
Accessible surface: 499.805	Positive charged surface: 289.626	Negative charged surface: 210.18	Volume: 314.5
Hydrophobic surface: 411.486	Hydrophilic surface: 88.319

Pharmacophoric Properties
Hydrogen bond donors: 0	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.