MMsINC Database Search


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MMsINC code: MMs00354699

Type: Neutral
Formula: C₂₀H₂₀N₄OS

SMILES:

S(Cc1ccccc1)c1nc(N\N=C(\C)/c2ccc(OC)cc2)ccn1

InChI:

InChI=1/C20H20N4OS/c1-15(17-8-10-18(25-2)11-9-17)23-24-19-12-13-21-20(22-19)26-14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,21,22,24)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6011 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -5.96861	SlogP: 4.88	Reactive groups: 0

Topological Properties
Globularity: 0.0238431	Sterimol/B1: 3.50249	Sterimol/B2: 3.61646	Sterimol/B3: 3.61919
Sterimol/B4: 8.53843	Sterimol/L: 18.9646

Surface and Volume Properties
Accessible surface: 669.629	Positive charged surface: 428.592	Negative charged surface: 241.036	Volume: 356.25
Hydrophobic surface: 566.984	Hydrophilic surface: 102.645

Pharmacophoric Properties
Hydrogen bond donors: 1	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.