MMsINC Database Search


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MMsINC code: MMs00772518

Type: Neutral
Formula: C₁₈H₁₅N₇S₂

SMILES:

S1N(C(=NC1=S)C)c1nc(nc(n1)Nc1ccccc1)Nc1ccccc1

InChI:

InChI=1/C18H15N7S2/c1-12-19-18(26)27-25(12)17-23-15(20-13-8-4-2-5-9-13)22-16(24-17)21-14-10-6-3-7-11-14/h2-11H,1H3,(H2,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6809 kcal/mol

Physical Properties
Molecular Weight: 393.499 g/mol	logS: -8.64348	SlogP: 4.5303	Reactive groups: 0

Topological Properties
Globularity: 0.0382747	Sterimol/B1: 2.6502	Sterimol/B2: 2.66816	Sterimol/B3: 3.28047
Sterimol/B4: 10.6386	Sterimol/L: 15.9501

Surface and Volume Properties
Accessible surface: 630.526	Positive charged surface: 325.159	Negative charged surface: 305.367	Volume: 349.625
Hydrophobic surface: 448.266	Hydrophilic surface: 182.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.