MMsINC Database Search


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MMsINC code: MMs00504284

Type: Neutral
Formula: C₁₅H₁₅N₃OS

SMILES:

S=C(Nc1ncccc1C)NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C15H15N3OS/c1-10-5-3-7-12(9-10)14(19)18-15(20)17-13-11(2)6-4-8-16-13/h3-9H,1-2H3,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.114 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -4.50587	SlogP: 2.82524	Reactive groups: 0

Topological Properties
Globularity: 0.00467843	Sterimol/B1: 2.51227	Sterimol/B2: 2.5144	Sterimol/B3: 3.56405
Sterimol/B4: 5.61292	Sterimol/L: 16.8597

Surface and Volume Properties
Accessible surface: 523.485	Positive charged surface: 306.784	Negative charged surface: 216.701	Volume: 275.125
Hydrophobic surface: 412.83	Hydrophilic surface: 110.655

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.