MMsINC Database Search


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MMsINC code: MMs00097614

Type: Neutral
Formula: C₂₁H₁₇N₃S

SMILES:

s1cccc1\C=N\c1n(nc(C)c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H17N3S/c1-16-20(17-9-4-2-5-10-17)21(22-15-19-13-8-14-25-19)24(23-16)18-11-6-3-7-12-18/h2-15H,1H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.934 kcal/mol

Physical Properties
Molecular Weight: 343.454 g/mol	logS: -6.32123	SlogP: 5.65982	Reactive groups: 0

Topological Properties
Globularity: 0.0899918	Sterimol/B1: 2.50658	Sterimol/B2: 2.62909	Sterimol/B3: 4.62725
Sterimol/B4: 10.8655	Sterimol/L: 14.8996

Surface and Volume Properties
Accessible surface: 601.273	Positive charged surface: 300.884	Negative charged surface: 300.389	Volume: 337.875
Hydrophobic surface: 585.632	Hydrophilic surface: 15.641

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.