MMsINC Database Search


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MMsINC code: MMs01254089

Type: Neutral
Formula: C₁₇H₁₇N₃OS₂

SMILES:

s1c(nnc1SCCOc1ccccc1)NCc1ccccc1

InChI:

InChI=1/C17H17N3OS2/c1-3-7-14(8-4-1)13-18-16-19-20-17(23-16)22-12-11-21-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7747 kcal/mol

Physical Properties
Molecular Weight: 343.475 g/mol	logS: -6.35531	SlogP: 4.5877	Reactive groups: 0

Topological Properties
Globularity: 0.0183938	Sterimol/B1: 3.61749	Sterimol/B2: 3.61766	Sterimol/B3: 4.06244
Sterimol/B4: 4.24445	Sterimol/L: 22.9001

Surface and Volume Properties
Accessible surface: 638.01	Positive charged surface: 339.53	Negative charged surface: 298.48	Volume: 324.625
Hydrophobic surface: 522.793	Hydrophilic surface: 115.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.