MMsINC Database Search


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MMsINC code: MMs00732970

Type: Tautomer
Formula: C₂₀H₁₆N₂S

SMILES:

S(C(c1ccccc1)c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C20H16N2S/c1-3-9-15(10-4-1)19(23-16-11-5-2-6-12-16)20-21-17-13-7-8-14-18(17)22-20/h1-14,19H,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1344 kcal/mol

Physical Properties
Molecular Weight: 316.428 g/mol	logS: -6.1936	SlogP: 5.5401	Reactive groups: 0

Topological Properties
Globularity: 0.167246	Sterimol/B1: 3.43953	Sterimol/B2: 4.01733	Sterimol/B3: 4.15175
Sterimol/B4: 8.28639	Sterimol/L: 14.3274

Surface and Volume Properties
Accessible surface: 565.452	Positive charged surface: 293.67	Negative charged surface: 271.782	Volume: 310.5
Hydrophobic surface: 514.758	Hydrophilic surface: 50.694

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00732969
CHEMBRIDGE-ZINC02879408