MMsINC Database Search


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MMsINC code: MMs01679061

Type: Neutral
Formula: C₁₈H₁₅N₃S₂

SMILES:

s1cc(nc1-c1ccccc1)-c1cc(n(c1C)-c1sccn1)C

InChI:

InChI=1/C18H15N3S2/c1-12-10-15(13(2)21(12)18-19-8-9-22-18)16-11-23-17(20-16)14-6-4-3-5-7-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4917 kcal/mol

Physical Properties
Molecular Weight: 337.471 g/mol	logS: -5.59459	SlogP: 5.34114	Reactive groups: 0

Topological Properties
Globularity: 0.00494586	Sterimol/B1: 2.50963	Sterimol/B2: 2.51197	Sterimol/B3: 3.20477
Sterimol/B4: 7.54112	Sterimol/L: 17.0546

Surface and Volume Properties
Accessible surface: 566.026	Positive charged surface: 291.338	Negative charged surface: 269.125	Volume: 316.875
Hydrophobic surface: 522.909	Hydrophilic surface: 43.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.