MMsINC Database Search


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MMsINC code: MMs00297086

Type: Neutral
Formula: C₁₈H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc2[nH]c(nc2cc1)-c1n(ccc1)C)c1ccccc1

InChI:

InChI=1/C18H16N4O2S/c1-22-11-5-8-17(22)18-19-15-10-9-13(12-16(15)20-18)21-25(23,24)14-6-3-2-4-7-14/h2-12,21H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7756 kcal/mol

Physical Properties
Molecular Weight: 352.418 g/mol	logS: -4.45811	SlogP: 3.7284	Reactive groups: 0

Topological Properties
Globularity: 0.119455	Sterimol/B1: 2.61655	Sterimol/B2: 3.24768	Sterimol/B3: 5.87614
Sterimol/B4: 6.30715	Sterimol/L: 15.6579

Surface and Volume Properties
Accessible surface: 581.853	Positive charged surface: 325.689	Negative charged surface: 256.164	Volume: 316.375
Hydrophobic surface: 455.082	Hydrophilic surface: 126.771

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.