MMsINC Database Search


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MMsINC code: MMs03847544

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

S\1CC(O)(N(CC=C)/C/1=N\c1ncccc1)c1ccc(cc1)CC

InChI:

InChI=1/C19H21N3OS/c1-3-13-22-18(21-17-7-5-6-12-20-17)24-14-19(22,23)16-10-8-15(4-2)9-11-16/h3,5-12,23H,1,4,13-14H2,2H3/b21-18-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8384 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -4.93224	SlogP: 4.02307	Reactive groups: 0

Topological Properties
Globularity: 0.12877	Sterimol/B1: 2.226	Sterimol/B2: 3.21329	Sterimol/B3: 5.21273
Sterimol/B4: 9.04811	Sterimol/L: 16.5104

Surface and Volume Properties
Accessible surface: 598.971	Positive charged surface: 390.095	Negative charged surface: 208.877	Volume: 336.375
Hydrophobic surface: 462.408	Hydrophilic surface: 136.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.