MMsINC Database Search


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MMsINC code: MMs00084313

Type: Neutral
Formula: C₁₆H₁₃N₃OS₂

SMILES:

s1c2c(nc1NC(=S)NC(=O)c1ccccc1C)cccc2

InChI:

InChI=1/C16H13N3OS2/c1-10-6-2-3-7-11(10)14(20)18-15(21)19-16-17-12-8-4-5-9-13(12)22-16/h2-9H,1H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.97 kcal/mol

Physical Properties
Molecular Weight: 327.432 g/mol	logS: -6.57913	SlogP: 3.73152	Reactive groups: 0

Topological Properties
Globularity: 0.00251049	Sterimol/B1: 2.00027	Sterimol/B2: 2.3137	Sterimol/B3: 2.49048
Sterimol/B4: 6.74985	Sterimol/L: 18.2381

Surface and Volume Properties
Accessible surface: 539.877	Positive charged surface: 288.131	Negative charged surface: 251.746	Volume: 289.25
Hydrophobic surface: 409.585	Hydrophilic surface: 130.292

Pharmacophoric Properties
Hydrogen bond donors: 2	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.