MMsINC Database Search


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MMsINC code: MMs00715848

Type: Neutral
Formula: C₂₂H₁₈N₂OS

SMILES:

s1cccc1CNC(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C22H18N2OS/c1-15-20(22(25)23-14-17-10-7-13-26-17)18-11-5-6-12-19(18)24-21(15)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5644 kcal/mol

Physical Properties
Molecular Weight: 358.465 g/mol	logS: -6.24977	SlogP: 5.46812	Reactive groups: 0

Topological Properties
Globularity: 0.080988	Sterimol/B1: 3.22983	Sterimol/B2: 3.94218	Sterimol/B3: 4.8601
Sterimol/B4: 8.67325	Sterimol/L: 16.6556

Surface and Volume Properties
Accessible surface: 622.84	Positive charged surface: 309.893	Negative charged surface: 306.478	Volume: 344.875
Hydrophobic surface: 566.099	Hydrophilic surface: 56.741

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.