MMsINC Database Search


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MMsINC code: MMs02680657

Type: Neutral
Formula: C₁₃H₁₅N₃OS

SMILES:

S(CC(=O)N)c1ncc(n1CC)-c1ccccc1

InChI:

InChI=1/C13H15N3OS/c1-2-16-11(10-6-4-3-5-7-10)8-15-13(16)18-9-12(14)17/h3-8H,2,9H2,1H3,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1977 kcal/mol

Physical Properties
Molecular Weight: 261.349 g/mol	logS: -4.5072	SlogP: 2.4138	Reactive groups: 0

Topological Properties
Globularity: 0.0217454	Sterimol/B1: 2.2502	Sterimol/B2: 2.46832	Sterimol/B3: 3.43395
Sterimol/B4: 6.87011	Sterimol/L: 16.3107

Surface and Volume Properties
Accessible surface: 486.67	Positive charged surface: 313.144	Negative charged surface: 173.527	Volume: 249.875
Hydrophobic surface: 311.559	Hydrophilic surface: 175.111

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.