MMsINC Database Search


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MMsINC code: MMs03140375

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S=C(N\N=C\c1c2c(n(c1)CCOc1ccc(cc1C)C)cccc2)N

InChI:

InChI=1/C20H22N4OS/c1-14-7-8-19(15(2)11-14)25-10-9-24-13-16(12-22-23-20(21)26)17-5-3-4-6-18(17)24/h3-8,11-13H,9-10H2,1-2H3,(H3,21,23,26)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6582 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -5.23398	SlogP: 3.77064	Reactive groups: 0

Topological Properties
Globularity: 0.0939246	Sterimol/B1: 2.53192	Sterimol/B2: 3.57247	Sterimol/B3: 6.14765
Sterimol/B4: 7.04205	Sterimol/L: 20.3525

Surface and Volume Properties
Accessible surface: 675.901	Positive charged surface: 386.662	Negative charged surface: 283.264	Volume: 364.125
Hydrophobic surface: 480.458	Hydrophilic surface: 195.443

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.