MMsINC Database Search


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MMsINC code: MMs00854904

Type: Neutral
Formula: C₁₆H₁₆N₄O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C16H16N4O2S/c21-23(22,20-9-1-2-10-20)14-6-3-5-13(11-14)15-12-19-8-4-7-17-16(19)18-15/h3-8,11-12H,1-2,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0924 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -3.92422	SlogP: 2.5212	Reactive groups: 0

Topological Properties
Globularity: 0.070023	Sterimol/B1: 2.45338	Sterimol/B2: 3.34392	Sterimol/B3: 4.78162
Sterimol/B4: 7.65023	Sterimol/L: 16.2717

Surface and Volume Properties
Accessible surface: 546.607	Positive charged surface: 332.436	Negative charged surface: 214.171	Volume: 295.875
Hydrophobic surface: 401.737	Hydrophilic surface: 144.87

Pharmacophoric Properties
Hydrogen bond donors: 0	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.