MMsINC Database Search


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MMsINC code: MMs02798646

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ncc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C15H17N3O2S/c1-15(2,3)14(20)17-10-6-7-12(16-9-10)18-13(19)11-5-4-8-21-11/h4-9H,1-3H3,(H,17,20)(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9072 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -3.02942	SlogP: 3.38	Reactive groups: 0

Topological Properties
Globularity: 0.0286177	Sterimol/B1: 2.50455	Sterimol/B2: 2.92615	Sterimol/B3: 4.24372
Sterimol/B4: 4.68505	Sterimol/L: 18.0754

Surface and Volume Properties
Accessible surface: 550.096	Positive charged surface: 316.543	Negative charged surface: 233.554	Volume: 282.375
Hydrophobic surface: 412.532	Hydrophilic surface: 137.564

Pharmacophoric Properties
Hydrogen bond donors: 2	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.