MMsINC Database Search


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MMsINC code: MMs02008304

Type: Neutral
Formula: C₁₈H₁₄N₄O₂S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1OC)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C18H14N4O2S/c1-24-15-6-5-12(14-11-22-8-3-7-19-18(22)21-14)10-13(15)20-17(23)16-4-2-9-25-16/h2-11H,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2324 kcal/mol

Physical Properties
Molecular Weight: 350.402 g/mol	logS: -5.28532	SlogP: 4.0591	Reactive groups: 0

Topological Properties
Globularity: 0.00878119	Sterimol/B1: 1.969	Sterimol/B2: 2.49876	Sterimol/B3: 2.89213
Sterimol/B4: 10.4632	Sterimol/L: 17.6875

Surface and Volume Properties
Accessible surface: 601.141	Positive charged surface: 343.019	Negative charged surface: 258.122	Volume: 315.125
Hydrophobic surface: 470.079	Hydrophilic surface: 131.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.