MMsINC Database Search


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MMsINC code: MMs00967921

Type: Tautomer
Formula: C₂₀H₁₉N₃S

SMILES:

s1c(ccc1C)-c1nc2n(c1Nc1ccc(cc1)C)C(=CC=C2)C

InChI:

InChI=1/C20H19N3S/c1-13-7-10-16(11-8-13)21-20-19(17-12-9-15(3)24-17)22-18-6-4-5-14(2)23(18)20/h4-12,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.077 kcal/mol

Physical Properties
Molecular Weight: 333.459 g/mol	logS: -5.6585	SlogP: 5.85964	Reactive groups: 0

Topological Properties
Globularity: 0.178679	Sterimol/B1: 2.32395	Sterimol/B2: 2.6216	Sterimol/B3: 5.22173
Sterimol/B4: 9.7985	Sterimol/L: 14.4253

Surface and Volume Properties
Accessible surface: 587.597	Positive charged surface: 337.264	Negative charged surface: 250.333	Volume: 330.75
Hydrophobic surface: 559.037	Hydrophilic surface: 28.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00967920
CHEMDIV-ZINC04921916