MMsINC Database Search


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MMsINC code: MMs01695644

Type: Neutral
Formula: C₁₉H₁₆N₄S₂

SMILES:

s1cccc1-c1nc(NCc2ncccc2)c2c3CCCc3sc2n1

InChI:

InChI=1/C19H16N4S2/c1-2-9-20-12(5-1)11-21-18-16-13-6-3-7-14(13)25-19(16)23-17(22-18)15-8-4-10-24-15/h1-2,4-5,8-10H,3,6-7,11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8056 kcal/mol

Physical Properties
Molecular Weight: 364.497 g/mol	logS: -6.20487	SlogP: 5.18194	Reactive groups: 0

Topological Properties
Globularity: 0.0518668	Sterimol/B1: 2.1304	Sterimol/B2: 2.44951	Sterimol/B3: 4.807
Sterimol/B4: 10.2107	Sterimol/L: 16.1856

Surface and Volume Properties
Accessible surface: 620.274	Positive charged surface: 357.002	Negative charged surface: 257.025	Volume: 334.625
Hydrophobic surface: 560.962	Hydrophilic surface: 59.312

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.