MMsINC Database Search


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MMsINC code: MMs02142592

Type: Tautomer
Formula: C₁₈H₁₄N₂S

SMILES:

s1c(ccc1-c1nc2n(C=C(C=C2)C)c1)-c1ccccc1

InChI:

InChI=1/C18H14N2S/c1-13-7-10-18-19-15(12-20(18)11-13)17-9-8-16(21-17)14-5-3-2-4-6-14/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6709 kcal/mol

Physical Properties
Molecular Weight: 290.39 g/mol	logS: -5.04558	SlogP: 5.1662	Reactive groups: 0

Topological Properties
Globularity: 0.00191733	Sterimol/B1: 2.37476	Sterimol/B2: 2.37535	Sterimol/B3: 3.0795
Sterimol/B4: 5.55327	Sterimol/L: 18.5661

Surface and Volume Properties
Accessible surface: 535.146	Positive charged surface: 273.188	Negative charged surface: 261.958	Volume: 284.125
Hydrophobic surface: 499.444	Hydrophilic surface: 35.702

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02142591
MAYBRIDGE-ZINC00154216