MMsINC Database Search


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MMsINC code: MMs02403121

Type: Tautomer
Formula: C₁₉H₁₆N₄S

SMILES:

S(C(c1ccccc1)c1ccccc1)c1cc(nc2nc[nH]c12)N

InChI:

InChI=1/C19H16N4S/c20-16-11-15(17-19(23-16)22-12-21-17)24-18(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,18H,(H3,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4621 kcal/mol

Physical Properties
Molecular Weight: 332.431 g/mol	logS: -6.37284	SlogP: 4.5173	Reactive groups: 0

Topological Properties
Globularity: 0.215947	Sterimol/B1: 3.65991	Sterimol/B2: 3.91619	Sterimol/B3: 5.37611
Sterimol/B4: 7.3216	Sterimol/L: 14.4029

Surface and Volume Properties
Accessible surface: 553.622	Positive charged surface: 338.036	Negative charged surface: 215.586	Volume: 312
Hydrophobic surface: 395.257	Hydrophilic surface: 158.365

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs02403120
NCID-ZINC04772420