MMsINC Database Search


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MMsINC code: MMs00709443

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1cccc1C(=O)NC(Cc1ccccc1)c1nc2c(n1C)cccc2

InChI:

InChI=1/C21H19N3OS/c1-24-18-11-6-5-10-16(18)22-20(24)17(14-15-8-3-2-4-9-15)23-21(25)19-12-7-13-26-19/h2-13,17H,14H2,1H3,(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6161 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -5.08048	SlogP: 4.80327	Reactive groups: 0

Topological Properties
Globularity: 0.0905341	Sterimol/B1: 2.72126	Sterimol/B2: 3.61871	Sterimol/B3: 4.546
Sterimol/B4: 9.67406	Sterimol/L: 15.5596

Surface and Volume Properties
Accessible surface: 612.517	Positive charged surface: 340.629	Negative charged surface: 271.887	Volume: 347
Hydrophobic surface: 579.222	Hydrophilic surface: 33.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.