MMsINC Database Search


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MMsINC code: MMs00833882

Type: Neutral
Formula: C₁₆H₁₆N₄OS

SMILES:

S(CC(=O)Nc1c(cccc1C)C)c1[nH]c2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2793 kcal/mol

Physical Properties
Molecular Weight: 312.397 g/mol	logS: -5.72401	SlogP: 3.30554	Reactive groups: 0

Topological Properties
Globularity: 0.0296927	Sterimol/B1: 2.12215	Sterimol/B2: 2.20239	Sterimol/B3: 3.98173
Sterimol/B4: 6.90858	Sterimol/L: 18.4894

Surface and Volume Properties
Accessible surface: 556.012	Positive charged surface: 339.77	Negative charged surface: 216.243	Volume: 293.125
Hydrophobic surface: 418.095	Hydrophilic surface: 137.917

Pharmacophoric Properties
Hydrogen bond donors: 3	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.