MMsINC Database Search


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MMsINC code: MMs01273531

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

S(CC(=O)Nc1ccccc1C(C)C)c1ncccn1

InChI:

InChI=1/C15H17N3OS/c1-11(2)12-6-3-4-7-13(12)18-14(19)10-20-15-16-8-5-9-17-15/h3-9,11H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6126 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -5.09822	SlogP: 3.3308	Reactive groups: 0

Topological Properties
Globularity: 0.0369846	Sterimol/B1: 2.42007	Sterimol/B2: 2.56515	Sterimol/B3: 4.81589
Sterimol/B4: 7.46043	Sterimol/L: 16.171

Surface and Volume Properties
Accessible surface: 539.635	Positive charged surface: 350.708	Negative charged surface: 188.927	Volume: 280.375
Hydrophobic surface: 399.671	Hydrophilic surface: 139.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.