MMsINC Database Search


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MMsINC code: MMs01345907

Type: Neutral
Formula: C₁₈H₁₅N₅S₂

SMILES:

s1cc(nc1-c1ccccc1)CSc1nnc(n1C)-c1ccncc1

InChI:

InChI=1/C18H15N5S2/c1-23-16(13-7-9-19-10-8-13)21-22-18(23)25-12-15-11-24-17(20-15)14-5-3-2-4-6-14/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6639 kcal/mol

Physical Properties
Molecular Weight: 365.485 g/mol	logS: -6.40416	SlogP: 4.9185	Reactive groups: 0

Topological Properties
Globularity: 0.0495836	Sterimol/B1: 1.969	Sterimol/B2: 4.78051	Sterimol/B3: 5.09343
Sterimol/B4: 5.76048	Sterimol/L: 20.0436

Surface and Volume Properties
Accessible surface: 616.565	Positive charged surface: 363.878	Negative charged surface: 252.687	Volume: 332.625
Hydrophobic surface: 512.671	Hydrophilic surface: 103.894

Pharmacophoric Properties
Hydrogen bond donors: 0	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.