MMsINC Database Search


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MMsINC code: MMs01559566

Type: Neutral
Formula: C₂₁H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc2c(n1Cc1ccc(cc1)C#N)cccc2)c1ccccc1

InChI:

InChI=1/C21H16N4O2S/c22-14-16-10-12-17(13-11-16)15-25-20-9-5-4-8-19(20)23-21(25)24-28(26,27)18-6-2-1-3-7-18/h1-13H,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.855 kcal/mol

Physical Properties
Molecular Weight: 388.451 g/mol	logS: -6.081	SlogP: 4.02348	Reactive groups: 0

Topological Properties
Globularity: 0.346322	Sterimol/B1: 2.47281	Sterimol/B2: 4.13435	Sterimol/B3: 6.86458
Sterimol/B4: 8.9056	Sterimol/L: 13.0614

Surface and Volume Properties
Accessible surface: 598.355	Positive charged surface: 298.174	Negative charged surface: 300.181	Volume: 355.875
Hydrophobic surface: 421.341	Hydrophilic surface: 177.014

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

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Ions/Tautomers related molecules: no related molecules available.