MMsINC Database Search


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MMsINC code: MMs00116384

Type: Neutral
Formula: C₁₇H₁₄N₄OS

SMILES:

S(Cc1ccc(OC)cc1)c1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C17H14N4OS/c1-22-12-8-6-11(7-9-12)10-23-17-19-16-15(20-21-17)13-4-2-3-5-14(13)18-16/h2-9H,10H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7096 kcal/mol

Physical Properties
Molecular Weight: 322.392 g/mol	logS: -6.59186	SlogP: 4.0734	Reactive groups: 0

Topological Properties
Globularity: 0.030141	Sterimol/B1: 2.62488	Sterimol/B2: 3.6826	Sterimol/B3: 4.30971
Sterimol/B4: 4.72587	Sterimol/L: 20.5901

Surface and Volume Properties
Accessible surface: 572.005	Positive charged surface: 333.048	Negative charged surface: 233.165	Volume: 295.75
Hydrophobic surface: 434.839	Hydrophilic surface: 137.166

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.