MMsINC Database Search


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MMsINC code: MMs00117644

Type: Neutral
Formula: C₂₀H₁₈N₂OS

SMILES:

S=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccccc1

InChI:

InChI=1/C20H18N2OS/c24-20(21-17-9-5-2-6-10-17)22-18-11-13-19(14-12-18)23-15-16-7-3-1-4-8-16/h1-14H,15H2,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.782 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -6.28697	SlogP: 5.3409	Reactive groups: 0

Topological Properties
Globularity: 0.0314438	Sterimol/B1: 2.98094	Sterimol/B2: 3.34652	Sterimol/B3: 3.92104
Sterimol/B4: 4.83308	Sterimol/L: 20.3814

Surface and Volume Properties
Accessible surface: 614.636	Positive charged surface: 343.891	Negative charged surface: 270.745	Volume: 329.25
Hydrophobic surface: 523.805	Hydrophilic surface: 90.831

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.