MMsINC Database Search


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MMsINC code: MMs01604895

Type: Neutral
Formula: C₁₅H₁₉N₃OS

SMILES:

S(CC(=O)NC(C)C)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C15H19N3OS/c1-11(2)17-14(19)10-20-15-16-9-13(18(15)3)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8026 kcal/mol

Physical Properties
Molecular Weight: 289.403 g/mol	logS: -4.72842	SlogP: 3.063	Reactive groups: 0

Topological Properties
Globularity: 0.0216445	Sterimol/B1: 2.03605	Sterimol/B2: 3.69543	Sterimol/B3: 4.48007
Sterimol/B4: 4.62091	Sterimol/L: 18.9129

Surface and Volume Properties
Accessible surface: 553.643	Positive charged surface: 369.826	Negative charged surface: 183.817	Volume: 288.125
Hydrophobic surface: 419.188	Hydrophilic surface: 134.455

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.