MMsINC Database Search


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MMsINC code: MMs01014030

Type: Neutral
Formula: C₁₆H₁₄N₄OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1[nH]c2cccnc2n1

InChI:

InChI=1/C16H14N4OS/c21-14(20-9-7-11-4-1-2-6-13(11)20)10-22-16-18-12-5-3-8-17-15(12)19-16/h1-6,8H,7,9-10H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5741 kcal/mol

Physical Properties
Molecular Weight: 310.381 g/mol	logS: -5.48095	SlogP: 2.63927	Reactive groups: 0

Topological Properties
Globularity: 0.00803798	Sterimol/B1: 2.378	Sterimol/B2: 2.38386	Sterimol/B3: 2.54186
Sterimol/B4: 7.79633	Sterimol/L: 16.0607

Surface and Volume Properties
Accessible surface: 539.755	Positive charged surface: 330.568	Negative charged surface: 209.188	Volume: 283.875
Hydrophobic surface: 395.388	Hydrophilic surface: 144.367

Pharmacophoric Properties
Hydrogen bond donors: 2	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.