MMsINC Database Search


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MMsINC code: MMs01604643

Type: Neutral
Formula: C₂₁H₂₃N₃OS

SMILES:

S(CC(=O)NC(C)(C)C)c1ncc(n1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H23N3OS/c1-21(2,3)23-19(25)15-26-20-22-14-18(16-10-6-4-7-11-16)24(20)17-12-8-5-9-13-17/h4-14H,15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.183 kcal/mol

Physical Properties
Molecular Weight: 365.501 g/mol	logS: -6.87949	SlogP: 4.5461	Reactive groups: 0

Topological Properties
Globularity: 0.0369312	Sterimol/B1: 2.35462	Sterimol/B2: 4.89245	Sterimol/B3: 5.65412
Sterimol/B4: 5.68482	Sterimol/L: 18.9708

Surface and Volume Properties
Accessible surface: 641.744	Positive charged surface: 401.981	Negative charged surface: 239.763	Volume: 364.125
Hydrophobic surface: 515.859	Hydrophilic surface: 125.885

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

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Ions/Tautomers related molecules: no related molecules available.