MMsINC Database Search


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MMsINC code: MMs03315143

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

S=C(Nc1ccc(cc1)C)Nc1ccc(N=Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H20N4OS/c1-15-3-5-16(6-4-15)22-21(27)23-17-7-9-18(10-8-17)24-25-19-11-13-20(26-2)14-12-19/h3-14H,1-2H3,(H2,22,23,27)/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.776 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -6.88579	SlogP: 6.22792	Reactive groups: 0

Topological Properties
Globularity: 0.0208929	Sterimol/B1: 2.39112	Sterimol/B2: 2.9135	Sterimol/B3: 3.62059
Sterimol/B4: 7.48605	Sterimol/L: 22.9408

Surface and Volume Properties
Accessible surface: 681.329	Positive charged surface: 410.63	Negative charged surface: 270.699	Volume: 365.375
Hydrophobic surface: 586.603	Hydrophilic surface: 94.726

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

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Ions/Tautomers related molecules: no related molecules available.