MMsINC Database Search


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MMsINC code: MMs02086080

Type: Neutral
Formula: C₁₇H₁₆N₄OS

SMILES:

s1cccc1NC(=O)N1CCn2c(ccc2)C1c1cccnc1

InChI:

InChI=1/C17H16N4OS/c22-17(19-15-6-3-11-23-15)21-10-9-20-8-2-5-14(20)16(21)13-4-1-7-18-12-13/h1-8,11-12,16H,9-10H2,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9982 kcal/mol

Physical Properties
Molecular Weight: 324.408 g/mol	logS: -2.20386	SlogP: 3.9436	Reactive groups: 0

Topological Properties
Globularity: 0.0999651	Sterimol/B1: 2.47249	Sterimol/B2: 3.10569	Sterimol/B3: 3.92436
Sterimol/B4: 9.01472	Sterimol/L: 14.9754

Surface and Volume Properties
Accessible surface: 537.527	Positive charged surface: 337.997	Negative charged surface: 199.531	Volume: 298.375
Hydrophobic surface: 481.575	Hydrophilic surface: 55.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.