MMsINC Database Search


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MMsINC code: MMs01176885

Type: Neutral
Formula: C₂₁H₁₇N₃OS

SMILES:

s1cc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)NCc1cccnc1

InChI:

InChI=1/C21H17N3OS/c1-14-4-5-19-17(9-14)18(10-20(24-19)16-6-8-26-13-16)21(25)23-12-15-3-2-7-22-11-15/h2-11,13H,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9297 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -5.15216	SlogP: 4.86312	Reactive groups: 0

Topological Properties
Globularity: 0.0366485	Sterimol/B1: 2.08614	Sterimol/B2: 3.47823	Sterimol/B3: 3.73817
Sterimol/B4: 11.8165	Sterimol/L: 16.274

Surface and Volume Properties
Accessible surface: 627.349	Positive charged surface: 345.925	Negative charged surface: 275.832	Volume: 342
Hydrophobic surface: 554.695	Hydrophilic surface: 72.654

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.