MMsINC Database Search


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MMsINC code: MMs01561198

Type: Neutral
Formula: C₂₀H₁₈N₂S

SMILES:

S=C(Nc1ccccc1)\C=C(/Nc1c2c(ccc1)cccc2)\C

InChI:

InChI=1/C20H18N2S/c1-15(14-20(23)22-17-10-3-2-4-11-17)21-19-13-7-9-16-8-5-6-12-18(16)19/h2-14,21H,1H3,(H,22,23)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.707 kcal/mol

Physical Properties
Molecular Weight: 318.444 g/mol	logS: -6.86934	SlogP: 5.595	Reactive groups: 0

Topological Properties
Globularity: 0.0378103	Sterimol/B1: 2.14656	Sterimol/B2: 4.50291	Sterimol/B3: 4.65678
Sterimol/B4: 4.69397	Sterimol/L: 18.4204

Surface and Volume Properties
Accessible surface: 567.919	Positive charged surface: 303.264	Negative charged surface: 253.618	Volume: 317
Hydrophobic surface: 503.908	Hydrophilic surface: 64.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.