MMsINC Database Search


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MMsINC code: MMs01864940

Type: Neutral
Formula: C₂₂H₁₇N₅S

SMILES:

S(Cc1ccc(cc1)C#N)c1nnc(n1-c1ccc(cc1)C)-c1ncccc1

InChI:

InChI=1/C22H17N5S/c1-16-5-11-19(12-6-16)27-21(20-4-2-3-13-24-20)25-26-22(27)28-15-18-9-7-17(14-23)8-10-18/h2-13H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.233 kcal/mol

Physical Properties
Molecular Weight: 383.479 g/mol	logS: -7.31346	SlogP: 5.0681	Reactive groups: 0

Topological Properties
Globularity: 0.0552611	Sterimol/B1: 2.09853	Sterimol/B2: 3.6192	Sterimol/B3: 3.67098
Sterimol/B4: 10.1993	Sterimol/L: 19.7675

Surface and Volume Properties
Accessible surface: 670.43	Positive charged surface: 377.441	Negative charged surface: 292.989	Volume: 368.75
Hydrophobic surface: 519.586	Hydrophilic surface: 150.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.