MMsINC Database Search


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MMsINC code: MMs00269442

Type: Neutral
Formula: C₁₈H₁₃N₅OS₂

SMILES:

s1c(nnc1SCC(=O)Nc1c2c(ncc1)cccc2)-c1cccnc1

InChI:

InChI=1/C18H13N5OS2/c24-16(21-15-7-9-20-14-6-2-1-5-13(14)15)11-25-18-23-22-17(26-18)12-4-3-8-19-10-12/h1-10H,11H2,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9688 kcal/mol

Physical Properties
Molecular Weight: 379.468 g/mol	logS: -6.35698	SlogP: 3.8791	Reactive groups: 0

Topological Properties
Globularity: 0.00520189	Sterimol/B1: 2.51142	Sterimol/B2: 2.54245	Sterimol/B3: 2.79371
Sterimol/B4: 7.39938	Sterimol/L: 21.4193

Surface and Volume Properties
Accessible surface: 621.919	Positive charged surface: 351.764	Negative charged surface: 264.977	Volume: 333.375
Hydrophobic surface: 468.313	Hydrophilic surface: 153.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.