MMsINC Database Search


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MMsINC code: MMs02797296

Type: Neutral
Formula: C₁₆H₁₆N₄OS

SMILES:

S(CC(=O)N(C)C)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H16N4OS/c1-20(2)14(21)10-22-16-11(6-5-9-17-16)15-18-12-7-3-4-8-13(12)19-15/h3-9H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3207 kcal/mol

Physical Properties
Molecular Weight: 312.397 g/mol	logS: -4.63134	SlogP: 2.8052	Reactive groups: 0

Topological Properties
Globularity: 0.00811686	Sterimol/B1: 2.37527	Sterimol/B2: 2.51459	Sterimol/B3: 3.01775
Sterimol/B4: 9.2688	Sterimol/L: 15.9791

Surface and Volume Properties
Accessible surface: 559.571	Positive charged surface: 394.983	Negative charged surface: 164.589	Volume: 295.125
Hydrophobic surface: 471.132	Hydrophilic surface: 88.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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.