MMsINC Database Search


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MMsINC code: MMs00128566

Type: Neutral
Formula: C₁₆H₁₆N₄OS₂

SMILES:

s1cccc1-c1nnc(SCC(=O)N)n1-c1ccc(cc1)CC

InChI:

InChI=1/C16H16N4OS2/c1-2-11-5-7-12(8-6-11)20-15(13-4-3-9-22-13)18-19-16(20)23-10-14(17)21/h3-9H,2,10H2,1H3,(H2,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5575 kcal/mol

Physical Properties
Molecular Weight: 344.463 g/mol	logS: -6.9003	SlogP: 3.13557	Reactive groups: 0

Topological Properties
Globularity: 0.0592074	Sterimol/B1: 2.24986	Sterimol/B2: 2.84626	Sterimol/B3: 3.99706
Sterimol/B4: 11.6235	Sterimol/L: 14.496

Surface and Volume Properties
Accessible surface: 582.543	Positive charged surface: 334.565	Negative charged surface: 247.978	Volume: 311.875
Hydrophobic surface: 381.468	Hydrophilic surface: 201.075

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.