MMsINC Database Search


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MMsINC code: MMs00836264

Type: Neutral
Formula: C₁₆H₁₂N₄OS

SMILES:

s1c2cc(ccc2nc1NC(=O)C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H12N4OS/c1-9(21)17-16-20-13-7-6-10(8-14(13)22-16)15-18-11-4-2-3-5-12(11)19-15/h2-8H,1H3,(H,18,19)(H,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2517 kcal/mol

Physical Properties
Molecular Weight: 308.365 g/mol	logS: -5.98654	SlogP: 3.798	Reactive groups: 0

Topological Properties
Globularity: 0.00193062	Sterimol/B1: 2.37487	Sterimol/B2: 2.37524	Sterimol/B3: 4.14586
Sterimol/B4: 4.1894	Sterimol/L: 18.8773

Surface and Volume Properties
Accessible surface: 535.938	Positive charged surface: 291.952	Negative charged surface: 243.985	Volume: 278.5
Hydrophobic surface: 418.651	Hydrophilic surface: 117.287

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.