MMsINC Database Search


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MMsINC code: MMs02712383

Type: Neutral
Formula: C₂₁H₂₀N₂OS

SMILES:

S=C(Nc1ccccc1-c1ccccc1)Nc1ccc(OCC)cc1

InChI:

InChI=1/C21H20N2OS/c1-2-24-18-14-12-17(13-15-18)22-21(25)23-20-11-7-6-10-19(20)16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.795 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -7.27266	SlogP: 5.5612	Reactive groups: 0

Topological Properties
Globularity: 0.0259793	Sterimol/B1: 2.29803	Sterimol/B2: 3.55185	Sterimol/B3: 5.81815
Sterimol/B4: 6.22068	Sterimol/L: 18.0974

Surface and Volume Properties
Accessible surface: 623.164	Positive charged surface: 364.446	Negative charged surface: 254.789	Volume: 344.25
Hydrophobic surface: 527.84	Hydrophilic surface: 95.324

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.