MMsINC Database Search


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MMsINC code: MMs02669165

Type: Neutral
Formula: C₁₉H₁₃N₃S

SMILES:

s1cccc1-c1cc(nc(c1)-c1ncccc1)-c1ncccc1

InChI:

InChI=1/C19H13N3S/c1-3-9-20-15(6-1)17-12-14(19-8-5-11-23-19)13-18(22-17)16-7-2-4-10-21-16/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5916 kcal/mol

Physical Properties
Molecular Weight: 315.4 g/mol	logS: -4.38735	SlogP: 4.9341	Reactive groups: 0

Topological Properties
Globularity: 3.85478e-07	Sterimol/B1: 2.17906	Sterimol/B2: 2.19094	Sterimol/B3: 6.27001
Sterimol/B4: 8.43308	Sterimol/L: 14.0584

Surface and Volume Properties
Accessible surface: 558.292	Positive charged surface: 301.856	Negative charged surface: 256.435	Volume: 305.25
Hydrophobic surface: 514.904	Hydrophilic surface: 43.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.