MMsINC Database Search


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MMsINC code: MMs00783559

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

s1cc(cc1C)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C15H17N3OS/c1-12-10-13(11-20-12)15(19)18-8-6-17(7-9-18)14-4-2-3-5-16-14/h2-5,10-11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.945 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -2.31587	SlogP: 2.41392	Reactive groups: 0

Topological Properties
Globularity: 0.0721237	Sterimol/B1: 2.63895	Sterimol/B2: 2.71641	Sterimol/B3: 4.67503
Sterimol/B4: 6.66482	Sterimol/L: 15.5009

Surface and Volume Properties
Accessible surface: 512.201	Positive charged surface: 327.99	Negative charged surface: 184.212	Volume: 273.875
Hydrophobic surface: 458.53	Hydrophilic surface: 53.671

Pharmacophoric Properties
Hydrogen bond donors: 0	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.