MMsINC Database Search


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MMsINC code: MMs00831680

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

s1cccc1C1=NN2C(C1)c1c(OC2c2cccnc2)cccc1

InChI:

InChI=1/C19H15N3OS/c1-2-7-17-14(6-1)16-11-15(18-8-4-10-24-18)21-22(16)19(23-17)13-5-3-9-20-12-13/h1-10,12,16,19H,11H2/t16-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0653 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -3.75247	SlogP: 4.5764	Reactive groups: 0

Topological Properties
Globularity: 0.111498	Sterimol/B1: 2.3889	Sterimol/B2: 2.83668	Sterimol/B3: 4.24901
Sterimol/B4: 8.93436	Sterimol/L: 15.5416

Surface and Volume Properties
Accessible surface: 558.55	Positive charged surface: 321.325	Negative charged surface: 237.225	Volume: 310.5
Hydrophobic surface: 515.268	Hydrophilic surface: 43.282

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.