MMsINC Database Search


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MMsINC code: MMs00072956

Type: Tautomer
Formula: C₁₉H₁₅N₃S

SMILES:

S(c1n2C=CC=Nc2nc1-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H15N3S/c1-14-8-10-16(11-9-14)23-18-17(15-6-3-2-4-7-15)21-19-20-12-5-13-22(18)19/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8151 kcal/mol

Physical Properties
Molecular Weight: 317.416 g/mol	logS: -7.08872	SlogP: 5.19632	Reactive groups: 0

Topological Properties
Globularity: 0.0729483	Sterimol/B1: 2.25636	Sterimol/B2: 3.285	Sterimol/B3: 4.81576
Sterimol/B4: 8.86653	Sterimol/L: 15.0463

Surface and Volume Properties
Accessible surface: 551.293	Positive charged surface: 303.998	Negative charged surface: 247.295	Volume: 306.75
Hydrophobic surface: 480.729	Hydrophilic surface: 70.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00072955
ASINEX-ZINC00088636