MMsINC Database Search


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MMsINC code: MMs00586748

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1nc(cc(n1)C)C

InChI:

InChI=1/C15H17N3OS/c1-10-5-4-6-13(7-10)18-14(19)9-20-15-16-11(2)8-12(3)17-15/h4-8H,9H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7308 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -5.00801	SlogP: 3.13266	Reactive groups: 0

Topological Properties
Globularity: 0.0184227	Sterimol/B1: 2.35683	Sterimol/B2: 3.5067	Sterimol/B3: 3.52276
Sterimol/B4: 5.45542	Sterimol/L: 17.9876

Surface and Volume Properties
Accessible surface: 558.018	Positive charged surface: 340.618	Negative charged surface: 217.4	Volume: 279.875
Hydrophobic surface: 453.225	Hydrophilic surface: 104.793

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.