MMsINC Database Search


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MMsINC code: MMs01014043

Type: Neutral
Formula: C₁₆H₁₂N₄OS

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1[nH]c2cccnc2n1

InChI:

InChI=1/C16H12N4OS/c21-14(11-8-18-12-5-2-1-4-10(11)12)9-22-16-19-13-6-3-7-17-15(13)20-16/h1-8,18H,9H2,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4819 kcal/mol

Physical Properties
Molecular Weight: 308.365 g/mol	logS: -5.79579	SlogP: 3.4142	Reactive groups: 0

Topological Properties
Globularity: 0.00204277	Sterimol/B1: 2.37459	Sterimol/B2: 2.37553	Sterimol/B3: 2.76204
Sterimol/B4: 5.5628	Sterimol/L: 18.7268

Surface and Volume Properties
Accessible surface: 543.882	Positive charged surface: 300.356	Negative charged surface: 237.683	Volume: 280.125
Hydrophobic surface: 355.973	Hydrophilic surface: 187.909

Pharmacophoric Properties
Hydrogen bond donors: 3	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.